NP-MRD: Showing NP-Card for (1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 (NP0195294)

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Record Information

Version

2.0

Created at

2022-09-04 13:07:34 UTC

Updated at

2022-09-04 13:07:34 UTC

NP-MRD ID

NP0195294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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

20-Hydroxyecdysone 3-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. (1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 and Serratula tinctoria. (1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 was first documented in 2008 (PMID: 18529078). Based on a literature review very few articles have been published on 20-Hydroxyecdysone 3-acetate (PMID: 19760659).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215072D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042215072D          

 37 40  0  0  1  0            999 V2000
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    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  2  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
    2.8734   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3416   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  2  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  2  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
  5  4  1  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  1  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  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 12 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  1  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  1  0  0  0
M  END
> <DATABASE_ID>
NP0195294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@H](CC[C@@]34O)[C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)C[C@@H]1O

> <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/t17-,19-,21-,22+,23-,24+,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
UWFCFVQTAHITKV-OQQOFWQASA-N

> <FORMULA>
C29H46O8

> <MOLECULAR_WEIGHT>
522.679

> <EXACT_MASS>
522.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.18205913520664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <JCHEM_LOGP>
1.0509876150000013

> <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

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         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       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.097  -0.235   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.665   1.655   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.826   1.926   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.352   1.715   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.246   3.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.191   4.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.611   5.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.030   7.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.037   6.575   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.184   5.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.504  -3.399   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   31                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   17   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   11   15   32                                             
CONECT   32   31                                                            
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
20-Hydroxyecdysone 3-acetic acid	Generator

Chemical Formula

C₂₉H₄₆O₈

Average Mass

522.6790 Da

Monoisotopic Mass

522.31927 Da

IUPAC Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

Traditional Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,11-dihydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@H](CC[C@@]34O)[C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)C[C@@H]1O

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/t17-,19-,21-,22+,23-,24+,26+,27+,28+,29+/m0/s1

InChI Key

UWFCFVQTAHITKV-OQQOFWQASA-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
Serratula tinctoria	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	1.05	ChemAxon
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	58.18 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

9126684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10951463

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Castro A, Coll J, Tandron YA, Pant AK, Mathela CS: Phytoecdysteroids from Ajuga macrosperma var. breviflora roots. J Nat Prod. 2008 Jul;71(7):1294-6. doi: 10.1021/np800131f. Epub 2008 Jun 5. [PubMed:18529078 ]
Crouzet S, Maria A, Dinan L, Lafont R, Girault JP: Ecdysteroids from Cyanotis longifolia Benth. (Commelinaceae). Arch Insect Biochem Physiol. 2009 Dec;72(4):194-209. doi: 10.1002/arch.20329. [PubMed:19760659 ]
LOTUS database [Link]

Showing NP-Card for (1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 (NP0195294)

MOL for NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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 NP0195294 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,8-dihydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-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)