NP-MRD: Showing NP-Card for [(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0268719)

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Record Information

Version

2.0

Created at

2022-09-08 13:55:54 UTC

Updated at

2022-09-08 13:55:54 UTC

NP-MRD ID

NP0268719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

CHEMBL1207981 belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. [(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid is found in Hippasteria phrygiana. Based on a literature review very few articles have been published on CHEMBL1207981.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215552D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082215552D          

 38 41  0  0  1  0            999 V2000
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    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0268719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)\C=C\[C@@H](C)[C@H]1C[C@@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O10S/c1-13(2)16(28)7-6-14(3)15-12-18(30)23-25(15,4)11-9-19-26(5)10-8-17(29)21(31)20(26)22(37-38(34,35)36)24(32)27(19,23)33/h6-7,13-24,28-33H,8-12H2,1-5H3,(H,34,35,36)/b7-6+/t14-,15-,16+,17+,18-,19?,20?,21+,22-,23?,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
OMBZREKQWHBATL-LUPWRICVSA-N

> <FORMULA>
C27H46O10S

> <MOLECULAR_WEIGHT>
562.72

> <EXACT_MASS>
562.281168855

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.37036904744415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,5S,6R,8R,9R,10S,12R,14R,15R)-5,6,9,10,12-pentahydroxy-14-[(2R,3E,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-0.9766960074159837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.753753555267618

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1654368940321937

> <JCHEM_PKA_STRONGEST_BASIC>
-1.768400847783207

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
139.32090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S,6R,8R,9R,10S,12R,14R,15R)-5,6,9,10,12-pentahydroxy-14-[(2R,3E,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.040   3.618   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.351   2.583   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.287   3.667   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       3.789   5.750   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       4.966   4.758   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.611   6.743   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.781   6.928   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   17   37                                             
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   10   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   15   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

C₂₇H₄₆O₁₀S

Average Mass

562.7200 Da

Monoisotopic Mass

562.28117 Da

IUPAC Name

[(2S,5S,6R,8R,9R,10S,12R,14R,15R)-5,6,9,10,12-pentahydroxy-14-[(2R,3E,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

Traditional Name

[(2S,5S,6R,8R,9R,10S,12R,14R,15R)-5,6,9,10,12-pentahydroxy-14-[(2R,3E,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)\C=C\[C@@H](C)[C@H]1C[C@@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@]21O

InChI Identifier

InChI=1S/C27H46O10S/c1-13(2)16(28)7-6-14(3)15-12-18(30)23-25(15,4)11-9-19-26(5)10-8-17(29)21(31)20(26)22(37-38(34,35)36)24(32)27(19,23)33/h6-7,13-24,28-33H,8-12H2,1-5H3,(H,34,35,36)/b7-6+/t14-,15-,16+,17+,18-,19?,20?,21+,22-,23?,24-,25-,26-,27+/m1/s1

InChI Key

OMBZREKQWHBATL-LUPWRICVSA-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
Hippasteria phrygiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
24-hydroxysteroid
Sulfated steroid skeleton
3-hydroxysteroid
4-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
7-hydroxysteroid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
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	-0.98	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.32 m³·mol⁻¹	ChemAxon
Polarizability	60.37 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

25065253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90660282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0268719)

MOL for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0268719 ([(1r,3r,3bs,4r,5r,6r,7s,9as,11ar)-3,3b,4,6,7-pentahydroxy-1-[(2r,3e,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)