NP-MRD: Showing NP-Card for [(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid (NP0211407)

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Record Information

Version

2.0

Created at

2022-09-05 09:40:43 UTC

Updated at

2022-09-05 09:40:43 UTC

NP-MRD ID

NP0211407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid

Description

CHEMBL1208218 belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on CHEMBL1208218.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211402D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052211402D          

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    4.7875   -1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8753   -0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   -1.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0733   -2.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8906   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -3.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -4.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -3.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0211407

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O8S/c1-15(2)16(3)26-27(37-26)17(4)20-10-11-21-19-8-9-23-28(38-39(33,34)35)25(32)24(36-18(5)31)14-30(23,7)22(19)12-13-29(20,21)6/h8,15-17,20-28,32H,9-14H2,1-7H3,(H,33,34,35)/t16-,17+,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
ASOGUOAJQUEKOO-IHBMOLCCSA-N

> <FORMULA>
C30H48O8S

> <MOLECULAR_WEIGHT>
568.77

> <EXACT_MASS>
568.30698968

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.933380754447285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,4R,5S,6S,7R,11R,14R,15R)-4-(acetyloxy)-5-hydroxy-2,15-dimethyl-14-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
4.680154719666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.150819690091978

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5136456794615443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6227493001083335

> <JCHEM_POLAR_SURFACE_AREA>
122.66

> <JCHEM_REFRACTIVITY>
146.3213

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,4R,5S,6S,7R,11R,14R,15R)-4-(acetyloxy)-5-hydroxy-2,15-dimethyl-14-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.168  -1.766   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.691  -3.215   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.652  -1.495   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.834  -1.230   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.623  -2.756   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.204  -4.182   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.729  -4.393   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.258  -5.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.839  -6.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.733  -5.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      -1.229  -7.018   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      -1.500  -5.502   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.958  -8.534   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.745  -7.289   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   31                                             
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   14    9   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    7   32                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   32    5   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₈S

Average Mass

568.7700 Da

Monoisotopic Mass

568.30699 Da

IUPAC Name

[(1R,2R,4R,5S,6S,7R,11R,14R,15R)-4-(acetyloxy)-5-hydroxy-2,15-dimethyl-14-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48O8S/c1-15(2)16(3)26-27(37-26)17(4)20-10-11-21-19-8-9-23-28(38-39(33,34)35)25(32)24(36-18(5)31)14-30(23,7)22(19)12-13-29(20,21)6/h8,15-17,20-28,32H,9-14H2,1-7H3,(H,33,34,35)/t16-,17+,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1

InChI Key

ASOGUOAJQUEKOO-IHBMOLCCSA-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 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
Sulfated steroid skeleton
Steroid ester
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclitol or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.68	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.32 m³·mol⁻¹	ChemAxon
Polarizability	63.93 Å³	ChemAxon
Number of Rings	5	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

16737457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid (NP0211407)

MOL for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

3D MOL for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

3D SDF for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

3D-SDF for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

PDB for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

3D PDB for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

SMILES for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

INCHI for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

Structure for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)

3D Structure for NP0211407 ([(1r,3ar,5ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-[(2r)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid)