NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one (NP0257289)

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Record Information

Version

2.0

Created at

2022-09-07 22:22:41 UTC

Updated at

2022-09-07 22:22:41 UTC

NP-MRD ID

NP0257289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one

Description

Decortinone belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, decortinone is considered to be a sterol. (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one is found in Codium decorticatum, Momordica charantia and Teucrium chamaedrys. Based on a literature review very few articles have been published on Decortinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082200222D          

 31 34  0  0  1  0            999 V2000
    4.9322   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7572    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.7359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6447    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    0.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4652   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6367   -0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9223   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7507   -2.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3638   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1485   -2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923   -3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -3.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362   -4.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -4.7671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2800   -5.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -3.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1815   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3530   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5246   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -0.7323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7571   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END


  Mrv1652309082200222D          

 31 34  0  0  1  0            999 V2000
    4.9322   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7572    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.7359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6447    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    0.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4652   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6367   -0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9223   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7507   -2.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3638   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1485   -2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923   -3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -3.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362   -4.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -4.7671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2800   -5.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -3.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1815   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3530   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5246   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -0.7323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7571   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0257289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17,19-20,22-25,27,30H,2,7-16H2,1,3-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1

> <INCHI_KEY>
HBBIPORYGNULJF-ZIHMWMKCSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.38330258143475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <JCHEM_LOGP>
6.933325583999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2707459230914

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.38833010663574

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533849065

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.18759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
1

$$$$

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       9.207  -1.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.747  -1.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.517  -2.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.517   0.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.747   1.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.517   2.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.057   0.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.827   1.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.367   1.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.137   2.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.137   0.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.668  -0.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.989  -1.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.655  -2.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.335  -3.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.479  -4.934   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.944  -4.458   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.159  -6.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.694  -6.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.374  -8.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.910  -8.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.589 -10.405   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.765  -7.868   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.085  -6.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.550  -5.886   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.405  -4.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.870  -4.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.726  -3.349   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.046  -1.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.510  -1.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.480  -0.222   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   14   11   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Mass

426.6850 Da

Monoisotopic Mass

426.34978 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

CAS Registry Number

Not Available

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C(C)=C

InChI Identifier

InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17,19-20,22-25,27,30H,2,7-16H2,1,3-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1

InChI Key

HBBIPORYGNULJF-ZIHMWMKCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Codium decorticatum	LOTUS Database	35616633
Momordica charantia	LOTUS Database	35616633
Teucrium chamaedrys	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
7-oxosteroid
Delta-5-steroid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	6.93	ChemAxon
pKa (Strongest Acidic)	17.39	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.19 m³·mol⁻¹	ChemAxon
Polarizability	53.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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PubChem Compound

101664456

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one (NP0257289)

MOL for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

3D MOL for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

3D SDF for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

3D-SDF for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

PDB for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

3D PDB for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

SMILES for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

INCHI for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

Structure for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)

3D Structure for NP0257289 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-one)