NP-MRD: Showing NP-Card for (1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid (NP0251716)

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Record Information

Version

2.0

Created at

2022-09-07 14:59:19 UTC

Updated at

2022-09-07 14:59:19 UTC

NP-MRD ID

NP0251716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid

Description

(1S,2S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6,8-triene-15-carboxylic acid 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. Based on a literature review very few articles have been published on (1S,2S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6,8-triene-15-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072216592D          

 33 36  0  0  1  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3082   -4.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  1  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
    3.3353   -4.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -3.9415    0.0000 O   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  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 16 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
 15 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END


  Mrv1652309072216592D          

 33 36  0  0  1  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3082   -4.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  1  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
    3.3353   -4.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -3.9415    0.0000 O   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  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 16 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
 15 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@@]4(C)[C@H]3CC[C@]12C(O)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
RZICIXRISYIONZ-VOXAHKMMSA-N

> <FORMULA>
C29H40O4

> <MOLECULAR_WEIGHT>
452.635

> <EXACT_MASS>
452.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41944974197703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-triene-15-carboxylic acid

> <JCHEM_LOGP>
5.732371596

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.412746852599252

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.691097672627478

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8686337018739744

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
133.9474

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-triene-15-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.575  -8.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.997  -5.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.423  -4.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.226  -7.578   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.459  -7.358   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    8                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   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   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   15   12   31                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,10R,11S,14R,15S)-14-[(2R,5R)-5-Ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6,8-triene-15-carboxylate	Generator

Chemical Formula

C₂₉H₄₀O₄

Average Mass

452.6350 Da

Monoisotopic Mass

452.29266 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@@]4(C)[C@H]3CC[C@]12C(O)=O)C(C)=C

InChI Identifier

InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27-,28-,29+/m1/s1

InChI Key

RZICIXRISYIONZ-VOXAHKMMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Triterpenoid
Stigmastane-skeleton
24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
18-hydroxysteroid
18-oxosteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Tertiary alcohol
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

163091822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid (NP0251716)

MOL for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D MOL for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D SDF for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D-SDF for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

PDB for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D PDB for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

SMILES for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

INCHI for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

Structure for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D Structure for NP0251716 ((1r,3as,3br,9as,9bs,11as)-1-[(2r,5r)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)