NP-MRD: Showing NP-Card for [(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0292185)

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Record Information

Version

2.0

Created at

2022-09-09 23:36:05 UTC

Updated at

2022-09-09 23:36:05 UTC

NP-MRD ID

NP0292185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Description

CHEMBL1208137 belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. [(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid is found in Ophiarachna incrassata. Based on a literature review very few articles have been published on CHEMBL1208137.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201362D          

 42 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102201362D          

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   11.9943   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818   -1.1102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8367   -1.8948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6437   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8987   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -3.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6016   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0495   -4.8618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3045   -5.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   -6.2595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004   -6.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3655   -6.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1393   -5.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426   -4.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6905   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -5.1318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -4.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -5.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -4.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9876   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5397   -3.2926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7327   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2847   -2.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4777   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7748   -0.9387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9902   -0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.1182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292185

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h17-25H,5-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,19+,20+,21-,22+,23+,24+,25+,26-,27+/m1/s1

> <INCHI_KEY>
AJMFXAGYUGLAKA-PHJQTRAMSA-N

> <FORMULA>
C27H48O12S3

> <MOLECULAR_WEIGHT>
660.85

> <EXACT_MASS>
660.230790508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.49201511885913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,4S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-7-(sulfooxy)heptan-2-yl]-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
5.249797322333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.6067247749387557

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1282435435183613

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
152.9551

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,4S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-7-(sulfooxy)heptan-2-yl]-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-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      13.284   2.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.284   0.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.617  -0.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.951   0.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.285  -0.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.618   0.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.618   2.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.952  -0.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.359   0.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.389  -0.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.619  -2.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.095  -3.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.602  -3.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.077  -5.322   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.047  -6.466   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.523  -7.931   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.492  -9.075   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.968 -10.540   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      21.938 -11.684   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      20.907 -12.829   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.082 -12.715   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.793 -10.654   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.986  -8.755   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.956  -9.900   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      18.449  -9.579   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      18.769  -8.073   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.129 -11.086   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.943  -9.259   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.510  -7.291   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.541  -6.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.034  -5.826   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.065  -4.681   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.558  -4.361   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.083  -2.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.113  -1.752   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.648  -1.276   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.950  -0.221   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.616   0.549   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       9.283  -0.221   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0       7.949  -0.991   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.513   1.113   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.053  -1.554   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   17   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   30                                                       
CONECT   30   29   15   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   12   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   11    8   36                                             
CONECT   36   35                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₁₂S₃

Average Mass

660.8500 Da

Monoisotopic Mass

660.23079 Da

IUPAC Name

[(1S,2S,4S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-7-(sulfooxy)heptan-2-yl]-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2S,4S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-7-(sulfooxy)heptan-2-yl]-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H48O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h17-25H,5-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,19+,20+,21-,22+,23+,24+,25+,26-,27+/m1/s1

InChI Key

AJMFXAGYUGLAKA-PHJQTRAMSA-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

Species Name	Source	Reference
Ophiarachna incrassata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
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	5.25	ChemAxon
pKa (Strongest Acidic)	-2.1	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	12	ChemAxon
Refractivity	152.96 m³·mol⁻¹	ChemAxon
Polarizability	69.49 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

25065010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21587740

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,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0292185)

MOL for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0292185 ([(1r,3as,3br,5as,7s,8s,9as,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-6-methyl-7-(sulfooxy)heptan-2-yl]-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)