NP-MRD: Showing NP-Card for [(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0160193)

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Record Information

Version

2.0

Created at

2022-09-02 18:05:17 UTC

Updated at

2022-09-02 18:05:17 UTC

NP-MRD ID

NP0160193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl]oxidanesulfonic acid 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 [(2S,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220052D          

 45 48  0  0  1  0            999 V2000
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  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
    2.5619   -3.1408    0.0000 C   0  0  1  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
    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
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 35 36  1  1  0  0  0
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 12 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END

     RDKit          3D

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 22 72  1  6
 27 73  1  0
 28 74  1  1
 34 76  1  0
 34 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 33 75  1  0
M  END


  Mrv1652309022220052D          

 45 48  0  0  1  0            999 V2000
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  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
    2.5619   -3.1408    0.0000 C   0  0  1  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
    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
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.3923    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  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
    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -1.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.8075    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
    7.1487   -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
    7.6443   -4.7487    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
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160193

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O12S3/c1-18(9-10-19(2)27(3,4)5)20-11-13-30(8)22-15-24(40-43(31,32)33)23-16-25(41-44(34,35)36)26(42-45(37,38)39)17-28(23,6)21(22)12-14-29(20,30)7/h12,18,20,22-26H,2,9-11,13-17H2,1,3-8H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,20-,22-,23-,24+,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
BINAUFPVSICZTQ-ZAKGFVFWSA-N

> <FORMULA>
C30H50O12S3

> <MOLECULAR_WEIGHT>
698.9

> <EXACT_MASS>
698.246440572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.44243367466864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
5.433645456000001

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9082103609175753

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4339489053853676

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
166.8222

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      13.384   0.461   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      13.655  -1.055   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.113   1.977   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.900   0.732   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      17.355  -4.248   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      18.348  -5.425   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.532  -3.255   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.178  -5.241   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      14.793  -7.416   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      13.344  -6.893   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.241  -7.939   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.269  -8.864   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.375  -6.928   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.057  -8.818   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   40                                             
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   14   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   28   35                                                       
CONECT   35   34   20   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   12   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    7   10   41                                             
CONECT   41   40                                                            
CONECT   42    2   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R)-6,6-Dimethyl-5-methylideneheptan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl]oxidanesulfonate	Generator
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R)-6,6-Dimethyl-5-methylideneheptan-2-yl]-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl]oxidanesulphonate	Generator
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R)-6,6-Dimethyl-5-methylideneheptan-2-yl]-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₅₀O₁₂S₃

Average Mass

698.9000 Da

Monoisotopic Mass

698.24644 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50O12S3/c1-18(9-10-19(2)27(3,4)5)20-11-13-30(8)22-15-24(40-43(31,32)33)23-16-25(41-44(34,35)36)26(42-45(37,38)39)17-28(23,6)21(22)12-14-29(20,30)7/h12,18,20,22-26H,2,9-11,13-17H2,1,3-8H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,20-,22-,23-,24+,25+,26+,28-,29-,30+/m1/s1

InChI Key

BINAUFPVSICZTQ-ZAKGFVFWSA-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
14-alpha-methylsteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	-0.23	ALOGPS
logP	5.43	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.82 m³·mol⁻¹	ChemAxon
Polarizability	73.44 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

8804326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10628963

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,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0160193)

MOL for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0160193 ([(1r,3as,3bs,5s,5as,7s,8s,9as,11ar)-1-[(2r)-6,6-dimethyl-5-methylideneheptan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)