NP-MRD: Showing NP-Card for (1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0317900)

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Record Information

Version

2.0

Created at

2022-09-11 18:03:45 UTC

Updated at

2022-09-11 18:03:45 UTC

NP-MRD ID

NP0317900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

(2R,11S,12S,14R,15R)-14-acetyl-11-hydroxy-2,15-dimethyl-12-{[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-5-one belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. (1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Solenostemma argel. Based on a literature review very few articles have been published on (2R,11S,12S,14R,15R)-14-acetyl-11-hydroxy-2,15-dimethyl-12-{[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220032D          

 37 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112220032D          

 37 41  0  0  1  0            999 V2000
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    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  0  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
    7.6731   -2.5662    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0317900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)[C@@H]1C[C@H](O[C@]2(O)OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@]2(O)C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O10/c1-13(29)18-11-20(37-27(35)23(33)22(32)21(31)19(12-28)36-27)26(34)17-5-4-14-10-15(30)6-8-24(14,2)16(17)7-9-25(18,26)3/h10,16-23,28,31-35H,4-9,11-12H2,1-3H3/t16?,17?,18-,19?,20-,21+,22?,23-,24-,25+,26+,27+/m0/s1

> <INCHI_KEY>
NKFSYIXIONAVQO-CYWSJJAVSA-N

> <FORMULA>
C27H40O10

> <MOLECULAR_WEIGHT>
524.607

> <EXACT_MASS>
524.262147488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.703615077760304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,11S,12S,14R,15R)-14-acetyl-11-hydroxy-2,15-dimethyl-12-{[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_LOGP>
-0.16023735133333317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.191245180355985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.278338158192366

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9832602988333337

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
130.28099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,11S,12S,14R,15R)-14-acetyl-11-hydroxy-2,15-dimethyl-12-{[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.257  -5.652   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.316   0.049   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.344   1.196   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.743  -1.381   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.218  -1.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.645  -3.028   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.120  -3.246   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.267  -0.387   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.743  -0.605   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.841   1.042   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.890   2.253   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.365   1.260   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.939   2.689   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   18                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    8   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   22   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    4   20   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₁₀

Average Mass

524.6070 Da

Monoisotopic Mass

524.26215 Da

IUPAC Name

(2R,11S,12S,14R,15R)-14-acetyl-11-hydroxy-2,15-dimethyl-12-{[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(2R,11S,12S,14R,15R)-14-acetyl-11-hydroxy-2,15-dimethyl-12-{[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC(=O)[C@@H]1C[C@H](O[C@]2(O)OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@]2(O)C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C27H40O10/c1-13(29)18-11-20(37-27(35)23(33)22(32)21(31)19(12-28)36-27)26(34)17-5-4-14-10-15(30)6-8-24(14,2)16(17)7-9-25(18,26)3/h10,16-23,28,31-35H,4-9,11-12H2,1-3H3/t16?,17?,18-,19?,20-,21+,22?,23-,24-,25+,26+,27+/m0/s1

InChI Key

NKFSYIXIONAVQO-CYWSJJAVSA-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
Solenostemma argel	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
Oxosteroid
Hydroxysteroid
14-hydroxysteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Hexose monosaccharide
Cyclohexenone
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Orthocarboxylic acid derivative
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	-0.16	ChemAxon
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.28 m³·mol⁻¹	ChemAxon
Polarizability	53.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162817526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0317900)

MOL for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0317900 ((1r,3s,3as,9ar,11ar)-1-acetyl-3a-hydroxy-9a,11a-dimethyl-3-{[(2r,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)