NP-MRD: Showing NP-Card for [(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0295502)

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Record Information

Version

2.0

Created at

2022-09-10 04:30:22 UTC

Updated at

2022-09-10 04:30:22 UTC

NP-MRD ID

NP0295502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Description

CHEMBL1208170 belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. [(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid is found in Ophiarachna incrassata. Based on a literature review very few articles have been published on CHEMBL1208170.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206302D          

 38 41  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2828   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -4.5636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -4.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102206302D          

 38 41  0  0  1  0            999 V2000
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   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4303   -2.8403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9824   -2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -3.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8172   -2.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1603   -4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14  7  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  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
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0295502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](COS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)22-10-11-23-21-9-8-19-14-20(36-38(32,33)34)15-25(28)27(19,4)24(21)12-13-26(22,23)3/h8,17-18,20-25,28H,5-7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,20-,21-,22+,23-,24-,25+,26+,27-/m0/s1

> <INCHI_KEY>
HNEIJUARQIADHI-HCFZOHAJSA-N

> <FORMULA>
C27H46O9S2

> <MOLECULAR_WEIGHT>
578.78

> <EXACT_MASS>
578.258325409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.03011583076443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,5S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-1-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.091926593707416

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8972629463225577

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.585408493282082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.994659659199985

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
143.92369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,5S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-1-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-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      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.061  -6.979   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      21.061  -8.519   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      19.521  -8.519   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      22.601  -8.519   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      21.061 -10.059   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      32.537  -5.302   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      33.567  -4.157   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      33.681  -6.332   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      31.392  -4.271   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.433  -8.095   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   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   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   21   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   18   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   17   14   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₉S₂

Average Mass

578.7800 Da

Monoisotopic Mass

578.25833 Da

IUPAC Name

[(1S,2R,3R,5S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-1-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,3R,5S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-1-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](COS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C27H46O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)22-10-11-23-21-9-8-19-14-20(36-38(32,33)34)15-25(28)27(19,4)24(21)12-13-26(22,23)3/h8,17-18,20-25,28H,5-7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,20-,21-,22+,23-,24-,25+,26+,27-/m0/s1

InChI Key

HNEIJUARQIADHI-HCFZOHAJSA-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 monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
1-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
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	2.09	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.92 m³·mol⁻¹	ChemAxon
Polarizability	63.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

8161228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9985640

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,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0295502)

MOL for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0295502 ([(1r,3as,3bs,7s,9r,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-1-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)