Showing metabocard for Polymyxin B5 (MMDBc0010334)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 02:33:27 UTC
Update Date2025-10-07 16:05:44 UTC
Metabolite IDMMDBc0010334
Metabolite Identification
Common NamePolymyxin B5
DescriptionPolymyxin B5 is a cyclic polypeptide antibiotic belonging to the polymyxin class. There is little literature available on this metabolite, indicating a gap in research regarding its properties and effects.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9aa7c28af0>


  Mrv1652305152104332D          

 85 86  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007f9aa7c28af0>

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3D SDF for #<Metabolite:0x00007f9aa7c28af0>

  Mrv1652305152104332D          

 85 86  0  0  0  0            999 V2000
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    0.2050    8.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    5.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    4.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    8.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    5.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    7.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    6.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    8.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    6.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 34  5  1  0  0  0  0
 35 15  2  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 17  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 37  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 41  1  0  0  0  0
 51 36  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 45  1  0  0  0  0
 56 46  1  0  0  0  0
 57 24  1  0  0  0  0
 58 25  1  0  0  0  0
 59 26  1  0  0  0  0
 60 27  1  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  4  0  0  0
 62 55  2  0  0  0  0
 63 36  1  4  0  0  0
 63 44  2  0  0  0  0
 64 38  1  4  0  0  0
 64 50  2  0  0  0  0
 65 40  1  4  0  0  0
 65 47  2  0  0  0  0
 66 37  1  4  0  0  0
 66 53  2  0  0  0  0
 67 41  1  4  0  0  0
 67 48  2  0  0  0  0
 68 39  1  4  0  0  0
 68 56  2  0  0  0  0
 69 42  1  4  0  0  0
 69 54  2  0  0  0  0
 70 43  1  4  0  0  0
 70 49  2  0  0  0  0
 71 45  1  4  0  0  0
 71 52  2  0  0  0  0
 72 46  1  4  0  0  0
 72 51  2  0  0  0  0
 73 33  1  0  0  0  0
 74 34  1  0  0  0  0
 75 44  1  0  0  0  0
 76 47  1  0  0  0  0
 77 48  1  0  0  0  0
 78 49  1  0  0  0  0
 79 50  1  0  0  0  0
 80 51  1  0  0  0  0
 81 52  1  0  0  0  0
 82 53  1  0  0  0  0
 83 54  1  0  0  0  0
 84 55  1  0  0  0  0
 85 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010334

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)

> <INCHI_KEY>
RGUCBEFVOXUBFX-UHFFFAOYSA-N

> <FORMULA>
C56H98N16O13

> <MOLECULAR_WEIGHT>
1203.499

> <EXACT_MASS>
1202.74992728

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
129.96275353643887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.9240243576666662

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.0944834791371854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674890483698918

> <JCHEM_POLAR_SURFACE_AREA>
529.0500000000003

> <JCHEM_REFRACTIVITY>
319.0065999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9aa7c28af0>
Download
PDB for #<Metabolite:0x00007f9aa7c28af0>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -10.287  18.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.936  21.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.896  21.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.538   6.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.716   8.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.953  17.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.619  18.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.286  17.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.952  18.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.618  17.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.833  21.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.301  21.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.738  20.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.285  18.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.675  19.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.112  18.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.951  17.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.618  13.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.264  13.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.170  14.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.384  13.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.854   9.599   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.546   9.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.952  13.799   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.169  12.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.638  14.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.717  13.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.385   9.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.052   8.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.175  19.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.954  17.236   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.270  20.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.164   7.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.383   9.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.580  18.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.285  13.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.733  13.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.075  13.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.384  11.489   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.948  10.845   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.385  10.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.549  17.718   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.859  15.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.951  16.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.259   9.116   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.383  10.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.106  12.413   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.717  10.719   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.701  14.422   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.792  11.346   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.951  13.029   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.417  10.684   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.454  16.473   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.391  16.151   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.632   7.709   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.716  11.489   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.286  13.029   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      23.701  12.896   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.733  15.346   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.717  15.339   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      20.290   8.514   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      11.101   7.548   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.285  15.339   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      10.543  12.854   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      17.575  12.252   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      18.827  15.066   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       7.051  11.489   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       3.050  10.719   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      17.017  17.557   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      14.233  14.583   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      14.790   9.277   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -0.951  11.489   0.000  0.00  0.00           N+0
HETATM   73  O   UNK     0      15.696   8.031   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.951   8.409   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.383  15.339   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      20.011  11.167   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.717   9.179   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      11.796  15.668   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.857  10.233   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.383  13.799   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.512  11.930   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      20.985  16.634   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.296  14.905   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      12.632   6.169   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       1.716  13.029   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   35                                                       
CONECT   16   13   35                                                       
CONECT   17   14   44                                                       
CONECT   18   24   36                                                       
CONECT   19   25   37                                                       
CONECT   20   26   38                                                       
CONECT   21   27   39                                                       
CONECT   22   28   40                                                       
CONECT   23   29   41                                                       
CONECT   24   18   57                                                       
CONECT   25   19   58                                                       
CONECT   26   20   59                                                       
CONECT   27   21   60                                                       
CONECT   28   22   61                                                       
CONECT   29   23   62                                                       
CONECT   30   32   42                                                       
CONECT   31   35   43                                                       
CONECT   32    2    3   30                                                  
CONECT   33    4   45   73                                                  
CONECT   34    5   46   74                                                  
CONECT   35   15   16   31                                                  
CONECT   36   18   51   63                                                  
CONECT   37   19   47   66                                                  
CONECT   38   20   49   64                                                  
CONECT   39   21   48   68                                                  
CONECT   40   22   52   65                                                  
CONECT   41   23   50   67                                                  
CONECT   42   30   53   69                                                  
CONECT   43   31   54   70                                                  
CONECT   44   17   63   75                                                  
CONECT   45   33   55   71                                                  
CONECT   46   34   56   72                                                  
CONECT   47   37   65   76                                                  
CONECT   48   39   67   77                                                  
CONECT   49   38   70   78                                                  
CONECT   50   41   64   79                                                  
CONECT   51   36   72   80                                                  
CONECT   52   40   71   81                                                  
CONECT   53   42   66   82                                                  
CONECT   54   43   69   83                                                  
CONECT   55   45   62   84                                                  
CONECT   56   46   68   85                                                  
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29   55                                                       
CONECT   63   36   44                                                       
CONECT   64   38   50                                                       
CONECT   65   40   47                                                       
CONECT   66   37   53                                                       
CONECT   67   41   48                                                       
CONECT   68   39   56                                                       
CONECT   69   42   54                                                       
CONECT   70   43   49                                                       
CONECT   71   45   52                                                       
CONECT   72   46   51                                                       
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   44                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
CONECT   79   50                                                            
CONECT   80   51                                                            
CONECT   81   52                                                            
CONECT   82   53                                                            
CONECT   83   54                                                            
CONECT   84   55                                                            
CONECT   85   56                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

Download
3D PDB for #<Metabolite:0x00007f9aa7c28af0>
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SMILES for #<Metabolite:0x00007f9aa7c28af0>
CCCCCCCCC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O
Download
INCHI for #<Metabolite:0x00007f9aa7c28af0>
InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)
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Synonyms
ValueSource
N-[3-Amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidateGenerator
Molecular FormulaC56H98N16O13
Average Mass1203.499
Monoisotopic Mass1202.74992728
IUPAC NameN-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid
Traditional NameN-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O
InChI Identifier
InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)
InChI KeyRGUCBEFVOXUBFX-UHFFFAOYSA-N