NP-MRD: Showing NP-Card for 3-oxocholest-4-en-26-oate (NP0334328)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 23:11:13 UTC

Updated at

2024-09-09 23:11:14 UTC

NP-MRD ID

NP0334328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxocholest-4-en-26-oate

Description

3-Oxocholest-4-en-26-oate belongs to bile acids, alcohols and derivatives class of compounds. Those are organic compounds containing an alcohol or acid derivative of cholic acid. 3-Oxocholest-4-en-26-oate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-Oxocholest-4-en-26-oate can be found in a number of food items such as acerola, tamarind, chinese chives, and quince, which makes 3-oxocholest-4-en-26-oate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301432D          

 36 39  0  0  1  0            999 V2000
   -2.6866    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306    3.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1713    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4010    1.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7067    1.5411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7687    2.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8858    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756    2.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1547    2.1542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9965    3.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.9936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9721    2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    2.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    0.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    1.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
 26  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 17  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 21  9  1  0  0  0  0
 10 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 24 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  1  0  0  0
 22 17  1  1  0  0  0
 18 32  1  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 28  2  0  0  0  0
 21 33  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  6  0  0  0
 27 22  1  0  0  0  0
 23 35  1  6  0  0  0
 23 27  1  0  0  0  0
 24 36  1  6  0  0  0
 24 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  1  30  -1
M  END


  Mrv2104 05252301432D          

 36 39  0  0  1  0            999 V2000
   -2.6866    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306    3.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1713    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4010    1.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7067    1.5411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7687    2.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8858    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756    2.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1547    2.1542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9965    3.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.9936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9721    2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    2.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    0.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    1.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
 26  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 17  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 21  9  1  0  0  0  0
 10 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 24 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  1  0  0  0
 22 17  1  1  0  0  0
 18 32  1  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 28  2  0  0  0  0
 21 33  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  6  0  0  0
 27 22  1  0  0  0  0
 23 35  1  6  0  0  0
 23 27  1  0  0  0  0
 24 36  1  6  0  0  0
 24 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  1  30  -1
M  END
> <DATABASE_ID>
NP0334328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26-,27+/m1/s1

> <INCHI_KEY>
PSXQJZDFWDKBIP-FWWPJZTESA-M

> <FORMULA>
C27H41O3

> <MOLECULAR_WEIGHT>
413.623

> <EXACT_MASS>
413.30611876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.55439207862984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoate

> <JCHEM_LOGP>
6.615860395666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.52433336908879

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.828920734513552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81744023516189

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
132.09349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.015   5.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.320   5.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.244   6.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.611   5.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.348   4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.681   3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.014   3.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.829   2.373   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.323   2.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.510   1.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.016   1.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.257   6.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.738   5.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.750   6.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.231   5.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.811   4.157   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.015   4.165   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.320   4.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.305   3.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.287   5.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.292   3.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.349   3.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.786   2.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.768   4.661   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.653   3.395   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.275   4.982   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.755   4.021   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.794   5.942   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.987   4.165   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.653   1.855   0.000  0.00  0.00           O-1
HETATM   31  H   UNK     0      -3.681   4.935   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.014   4.935   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -9.262   4.341   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.057   2.556   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -9.691   1.631   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0     -11.799   3.517   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5   17                                                       
CONECT    7    5   18                                                       
CONECT    8    9   19                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   14   20                                                       
CONECT   13   15   24                                                       
CONECT   14   12   26                                                       
CONECT   15   13   27                                                       
CONECT   16   19   20                                                       
CONECT   17    1    6   31   22                                             
CONECT   18    2    7   32   25                                             
CONECT   19    8   16   26                                                  
CONECT   20   12   16   28                                                  
CONECT   21    9   33   23   24                                             
CONECT   22   10   17   34   27                                             
CONECT   23   11   21   35   27                                             
CONECT   24   13   21   36   26                                             
CONECT   25   18   29   30                                                  
CONECT   26    3   14   19   24                                             
CONECT   27    4   15   22   23                                             
CONECT   28   20                                                            
CONECT   29   25                                                            
CONECT   30   25                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
3-Oxocholest-4-en-26-Oic acid	Generator

Chemical Formula

C₂₇H₄₁O₃

Average Mass

413.6230 Da

Monoisotopic Mass

413.30612 Da

IUPAC Name

(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoate

Traditional Name

(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoate

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C([O-])=O

InChI Identifier

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26-,27+/m1/s1

InChI Key

PSXQJZDFWDKBIP-FWWPJZTESA-M

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 vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Diterpenoid
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
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	6.62	ChemAxon
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.09 m³·mol⁻¹	ChemAxon
Polarizability	48.55 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-oxocholest-4-en-26-oate (NP0334328)

MOL for NP0334328 (3-oxocholest-4-en-26-oate)

3D MOL for NP0334328 (3-oxocholest-4-en-26-oate)

3D SDF for NP0334328 (3-oxocholest-4-en-26-oate)

3D-SDF for NP0334328 (3-oxocholest-4-en-26-oate)

PDB for NP0334328 (3-oxocholest-4-en-26-oate)

3D PDB for NP0334328 (3-oxocholest-4-en-26-oate)

SMILES for NP0334328 (3-oxocholest-4-en-26-oate)

INCHI for NP0334328 (3-oxocholest-4-en-26-oate)

Structure for NP0334328 (3-oxocholest-4-en-26-oate)

3D Structure for NP0334328 (3-oxocholest-4-en-26-oate)