NP-MRD: Showing NP-Card for (2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid (NP0321920)

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Record Information

Version

2.0

Created at

2022-09-12 00:23:28 UTC

Updated at

2022-09-12 00:23:28 UTC

NP-MRD ID

NP0321920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid

Description

(2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoic acid belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. Based on a literature review very few articles have been published on (2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202232D          

 36 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122202232D          

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   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4091   -5.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  6  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC(=O)CC[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O7/c1-15(25(35)36)11-17(30)8-7-16-12-22(34)29(6)24-18(31)13-20-26(2,3)21(33)9-10-27(20,4)23(24)19(32)14-28(16,29)5/h15-16,18,20,22,31,34H,7-14H2,1-6H3,(H,35,36)/t15-,16-,18-,20-,22-,27-,28+,29-/m0/s1

> <INCHI_KEY>
BSEYIQDDZBVTJY-MIYKPGHZSA-N

> <FORMULA>
C29H42O7

> <MOLECULAR_WEIGHT>
502.648

> <EXACT_MASS>
502.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.76495186805194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoic acid

> <JCHEM_LOGP>
3.0163628080000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.266830086437434

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295260541162296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9666885407456833

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
134.38070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.118  -5.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.118  -6.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.784  -7.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.451  -6.951   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.451  -5.411   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.217  -6.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.550  -7.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.957  -7.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.988  -8.239   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.519  -8.078   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.218  -9.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.749  -9.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.694 -11.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.663 -12.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.157 -11.861   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.126 -13.006   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.681 -10.397   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.711  -9.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.247  -8.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.139 -13.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.633 -13.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.108 -14.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.584 -16.255   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.091 -16.575   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.567 -18.040   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.121 -15.431   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.069 -16.644   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.481 -14.708   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.645 -13.966   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.676 -12.822   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.200 -11.357   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.230 -10.213   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.452  -7.721   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.785  -6.951   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.452  -9.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    8   12   20                                             
CONECT   20   19                                                            
CONECT   21   15   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   14   33                                                  
CONECT   33   32                                                            
CONECT   34    2   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
(2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-Dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoate	Generator

Chemical Formula

C₂₉H₄₂O₇

Average Mass

502.6480 Da

Monoisotopic Mass

502.29305 Da

IUPAC Name

(2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoic acid

Traditional Name

(2S)-6-[(2S,7R,9S,11R,12S,14S,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CC(=O)CC[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(O)=O

InChI Identifier

InChI=1S/C29H42O7/c1-15(25(35)36)11-17(30)8-7-16-12-22(34)29(6)24-18(31)13-20-26(2,3)21(33)9-10-27(20,4)23(24)19(32)14-28(16,29)5/h15-16,18,20,22,31,34H,7-14H2,1-6H3,(H,35,36)/t15-,16-,18-,20-,22-,27-,28+,29-/m0/s1

InChI Key

BSEYIQDDZBVTJY-MIYKPGHZSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

11-oxosteroids

Alternative Parents

Substituents

Hydroxysteroid
15-hydroxysteroid
11-oxosteroid
7-alpha-hydroxysteroid
7-hydroxysteroid
3-oxo-5-alpha-steroid
14-alpha-methylsteroid
3-oxosteroid
Medium-chain keto acid
Gamma-keto acid
Hydroxy fatty acid
Methyl-branched fatty acid
Cyclohexenone
Branched fatty acid
Fatty acyl
Keto acid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
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	3.02	ChemAxon
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.38 m³·mol⁻¹	ChemAxon
Polarizability	55.76 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

163041788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid (NP0321920)

MOL for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

3D MOL for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

3D SDF for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

3D-SDF for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

PDB for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

3D PDB for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

SMILES for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

INCHI for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

Structure for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)

3D Structure for NP0321920 ((2s)-6-[(1s,3s,3ar,4s,5ar,9as,11ar)-3,4-dihydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-1h,2h,3h,4h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxohexanoic acid)