NP-MRD: Showing NP-Card for 3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate (NP0261720)

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Record Information

Version

2.0

Created at

2022-09-08 04:14:37 UTC

Updated at

2022-09-08 04:14:37 UTC

NP-MRD ID

NP0261720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate

Description

4,11-Dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl acetate belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. 3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate is found in Ajuga reptans. 4,11-Dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508322D          

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M  END

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M  END


  Mrv1533004161508322D          

 37 40  0  0  0  0            999 V2000
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    3.1505    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.4364    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  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
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 12 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2C(=O)C=C3C(CCC4(C)C(CCC34O)C(C)(O)C(O)CCC(C)(C)O)C2(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3

> <INCHI_KEY>
UWFCFVQTAHITKV-UHFFFAOYSA-N

> <FORMULA>
C29H46O8

> <MOLECULAR_WEIGHT>
522.679

> <EXACT_MASS>
522.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.81230740149937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl acetate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.0509876150000013

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815504197045726

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.307878144040501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627423734269491

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
138.0273

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -8.208  -1.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.692  -0.905   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.169   0.544   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.699  -2.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.183  -1.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.191  -2.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.675  -2.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.682  -3.895   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.205  -5.343   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.834  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.357  -2.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.365  -0.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.888   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.404   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.396  -0.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.068   0.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.936  -0.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.504  -3.399   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.097  -0.235   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.665   1.655   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.826   1.926   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.352   1.715   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.246   3.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.191   4.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.611   5.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.030   7.421   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.037   6.575   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.184   5.414   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.151  -1.269   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.628   0.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.144  -0.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.660  -0.363   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.653   0.815   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   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   15   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   12    7   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35    5   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
4,11-Dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl acetic acid	Generator
4,11-Dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₆O₈

Average Mass

522.6790 Da

Monoisotopic Mass

522.31927 Da

IUPAC Name

4,11-dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl acetate

Traditional Name

4,11-dihydroxy-2,15-dimethyl-8-oxo-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2C(=O)C=C3C(CCC4(C)C(CCC34O)C(C)(O)C(O)CCC(C)(C)O)C2(C)CC1O

InChI Identifier

InChI=1S/C29H46O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3

InChI Key

UWFCFVQTAHITKV-UHFFFAOYSA-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
Ajuga reptans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
25-hydroxysteroid
22-hydroxysteroid
20-hydroxysteroid
Steroid ester
6-oxosteroid
2-hydroxysteroid
14-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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	1.75	ALOGPS
logP	1.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.03 m³·mol⁻¹	ChemAxon
Polarizability	57.81 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

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

14132252

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate (NP0261720)

MOL for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D MOL for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D SDF for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D-SDF for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

PDB for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D PDB for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

SMILES for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

INCHI for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

Structure for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D Structure for NP0261720 (3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)