NP-MRD: Showing NP-Card for (2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0165448)

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Record Information

Version

2.0

Created at

2022-09-03 00:35:50 UTC

Updated at

2022-09-03 00:35:50 UTC

NP-MRD ID

NP0165448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Acetyl eburicoic acid, also known as acetyl eburicoate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid is found in Laetiporus sulphureus. (2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid was first documented in 2004 (PMID: 15620242). Based on a literature review a small amount of articles have been published on Acetyl eburicoic acid (PMID: 30149516) (PMID: 26190920).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202352D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032202352D          

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   -2.1711   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -4.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5211   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350   -4.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -3.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    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
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h20,23-24,27-28H,3,10-19H2,1-2,4-9H3,(H,35,36)/t23-,24-,27+,28+,31-,32-,33+/m1/s1

> <INCHI_KEY>
IMWCOHWUNCFQDX-DLCVLMBDSA-N

> <FORMULA>
C33H52O4

> <MOLECULAR_WEIGHT>
512.775

> <EXACT_MASS>
512.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.853591736494934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
7.4284761150000005

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.87419120337317

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037788743780505

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
148.86360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.624  -5.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.957 -10.351   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.710 -10.351   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.053  -5.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.186  -8.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.692  -8.994   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.710  -7.209   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.698  -7.819   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.227  -6.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   34                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   12   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   20   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   14                                                       
CONECT   35    2   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
Acetyl eburicoate	Generator

Chemical Formula

C₃₃H₅₂O₄

Average Mass

512.7750 Da

Monoisotopic Mass

512.38656 Da

IUPAC Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C33H52O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h20,23-24,27-28H,3,10-19H2,1-2,4-9H3,(H,35,36)/t23-,24-,27+,28+,31-,32-,33+/m1/s1

InChI Key

IMWCOHWUNCFQDX-DLCVLMBDSA-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

Species Name	Source	Reference
Laetiporus sulphureus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
14-alpha-methylsteroid
Steroid
Medium-chain fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Fatty acid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	7.3	ALOGPS
logP	7.43	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.86 m³·mol⁻¹	ChemAxon
Polarizability	61.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

C00043238

Chemspider ID

24702502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee S, Lee S, Roh HS, Song SS, Ryoo R, Pang C, Baek KH, Kim KH: Cytotoxic Constituents from the Sclerotia of Poria cocos against Human Lung Adenocarcinoma Cells by Inducing Mitochondrial Apoptosis. Cells. 2018 Aug 24;7(9). pii: cells7090116. doi: 10.3390/cells7090116. [PubMed:30149516 ]
Saba E, Son Y, Jeon BR, Kim SE, Lee IK, Yun BS, Rhee MH: Acetyl Eburicoic Acid from Laetiporus sulphureus var. miniatus Suppresses Inflammation in Murine Macrophage RAW 264.7 Cells. Mycobiology. 2015 Jun;43(2):131-6. doi: 10.5941/MYCO.2015.43.2.131. Epub 2015 Jun 30. [PubMed:26190920 ]
Leon F, Quintana J, Rivera A, Estevez F, Bermejo J: Lanostanoid triterpenes from Laetiporus sulphureus and apoptosis induction on HL-60 human myeloid leukemia cells. J Nat Prod. 2004 Dec;67(12):2008-11. doi: 10.1021/np049762o. [PubMed:15620242 ]
LOTUS database [Link]

Showing NP-Card for (2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0165448)

MOL for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

PDB for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

Structure for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0165448 ((2r)-2-[(1r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)