NP-MRD: Showing NP-Card for 2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid (NP0241122)

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Record Information

Version

2.0

Created at

2022-09-07 01:06:42 UTC

Updated at

2022-09-07 01:06:42 UTC

NP-MRD ID

NP0241122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid

Description

2-{13-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 2-{13-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231523392D          

 32 35  0  0  0  0            999 V2000
    5.6660   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5090    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9067    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8120   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2035   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -3.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END


  Mrv1533004231523392D          

 32 35  0  0  0  0            999 V2000
    5.6660   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5090    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9067    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8120   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2035   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -3.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CCC(C1C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4/c1-16(2)17(3)6-8-21(26(31)32)25-24(30)15-23-20-9-7-18-14-19(29)10-12-27(18,4)22(20)11-13-28(23,25)5/h14,16,20-25,30H,3,6-13,15H2,1-2,4-5H3,(H,31,32)

> <INCHI_KEY>
FGCGTKUXPJXKFG-UHFFFAOYSA-N

> <FORMULA>
C28H42O4

> <MOLECULAR_WEIGHT>
442.64

> <EXACT_MASS>
442.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94632318024302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
5.2464688839999996

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.921690851470832

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.787277043616195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8453944596456715

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
127.17499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      10.576  -6.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.116  -6.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.886  -7.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.886  -4.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.116  -3.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.426  -4.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.196  -3.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.736  -3.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.506  -2.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.880  -0.915   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.374  -0.595   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.025   0.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.358  -0.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.823  -0.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.143   1.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.608   1.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.752   0.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.217   1.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.361   0.219   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      27.826   0.695   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.041  -1.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.576  -1.763   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.432  -0.733   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.112  -2.239   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.967  -1.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.647  -2.715   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.182  -3.191   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.038  -2.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.562  -3.625   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.506  -4.989   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.046  -4.989   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.736  -6.323   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    9   13   29                                             
CONECT   29   28                                                            
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
2-{13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoate	Generator
2-{13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₂₈H₄₂O₄

Average Mass

442.6400 Da

Monoisotopic Mass

442.30831 Da

IUPAC Name

2-{13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoic acid

Traditional Name

2-{13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C1C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(O)=O

InChI Identifier

InChI=1S/C28H42O4/c1-16(2)17(3)6-8-21(26(31)32)25-24(30)15-23-20-9-7-18-14-19(29)10-12-27(18,4)22(20)11-13-28(23,25)5/h14,16,20-25,30H,3,6-13,15H2,1-2,4-5H3,(H,31,32)

InChI Key

FGCGTKUXPJXKFG-UHFFFAOYSA-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 monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Steroid acid
Hydroxysteroid
16-hydroxysteroid
3-oxosteroid
Oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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
logP	3.88	ALOGPS
logP	5.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.18 m³·mol⁻¹	ChemAxon
Polarizability	50.95 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid (NP0241122)

MOL for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

PDB for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

Structure for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0241122 (2-{2-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methyl-5-methylideneheptanoic acid)