NP-MRD: Showing NP-Card for [(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0295372)

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Record Information

Version

2.0

Created at

2022-09-10 04:18:44 UTC

Updated at

2022-09-10 04:18:44 UTC

NP-MRD ID

NP0295372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

CHEMBL1207845 belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on CHEMBL1207845.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206182D          

 48 51  0  0  1  0            999 V2000
    5.9463   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -5.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 42  1  0  0  0  0
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 18 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 13 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
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 11 68  1  6
 10 66  1  0
 10 67  1  0
  9 64  1  0
  9 65  1  0
  7 60  1  1
  8 61  1  0
  8 62  1  0
  8 63  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  1 49  1  0
  1 50  1  0
 13 72  1  1
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  6
 19 81  1  0
 19 82  1  0
 20 83  1  6
 25 84  1  0
 26 85  1  1
 27 86  1  1
 28 87  1  0
 29 88  1  6
 34 89  1  0
 35 90  1  1
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 45 97  1  0
 46 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 40 91  1  0
M  END


  Mrv1652309102206182D          

 48 51  0  0  1  0            999 V2000
    5.9463   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -5.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    1.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -3.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -4.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 20  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 13 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0295372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(C)C(C)(C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O13S3/c1-18(2)29(5,6)20(4)11-10-19(3)21-12-14-32(9)23-16-24(43-46(34,35)36)26-27(33)28(45-48(40,41)42)25(44-47(37,38)39)17-30(26,7)22(23)13-15-31(21,32)8/h13,19-21,23-28,33H,1,10-12,14-17H2,2-9H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/t19-,20?,21-,23-,24+,25+,26+,27-,28-,30-,31-,32+/m1/s1

> <INCHI_KEY>
DETNYAODLCRBJF-PJLURTLWSA-N

> <FORMULA>
C32H54O13S3

> <MOLECULAR_WEIGHT>
742.95

> <EXACT_MASS>
742.272655321

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.76568640787917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)-14-[(2R)-5,6,6,7-tetramethyloct-7-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-0.25105103684454505

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9344507536924551

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4588647683703186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3731210484289393

> <JCHEM_POLAR_SURFACE_AREA>
211.02999999999997

> <JCHEM_REFRACTIVITY>
177.2345

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)-14-[(2R)-5,6,6,7-tetramethyloct-7-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.100 -10.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.519  -9.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.465  -8.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.205  -7.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.783 -10.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      10.875   1.368   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      12.053   2.360   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.698   0.375   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.883   2.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      16.886  -1.622   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0      14.793  -7.416   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      14.269  -8.864   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.344  -6.893   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.241  -7.939   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   47                                             
CONECT   17   16                                                            
CONECT   18   16   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   29   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   35   42                                                       
CONECT   42   41   26   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   18   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   13   16   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₁₃S₃

Average Mass

742.9500 Da

Monoisotopic Mass

742.27266 Da

IUPAC Name

[(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)-14-[(2R)-5,6,6,7-tetramethyloct-7-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(C)C(C)(C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C32H54O13S3/c1-18(2)29(5,6)20(4)11-10-19(3)21-12-14-32(9)23-16-24(43-46(34,35)36)26-27(33)28(45-48(40,41)42)25(44-47(37,38)39)17-30(26,7)22(23)13-15-31(21,32)8/h13,19-21,23-28,33H,1,10-12,14-17H2,2-9H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/t19-,20?,21-,23-,24+,25+,26+,27-,28-,30-,31-,32+/m1/s1

InChI Key

DETNYAODLCRBJF-PJLURTLWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Sulfated steroid skeleton
4-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclitol or derivatives
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.25	ChemAxon
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	211.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	177.23 m³·mol⁻¹	ChemAxon
Polarizability	77.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25065186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24970974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0295372)

MOL for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0295372 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1-[(2r)-5,6,6,7-tetramethyloct-7-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)