NP-MRD: Showing NP-Card for (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0175757)

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Record Information

Version

2.0

Created at

2022-09-03 13:17:59 UTC

Updated at

2022-09-03 13:17:59 UTC

NP-MRD ID

NP0175757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-Oxo-16alpha-acetoxy-24-methylene-5alpha-lanosta-7,9(11)-dien-21-oic acid belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid is found in Daedalea quercina and Fomitopsis pinicola. Based on a literature review very few articles have been published on 3-Oxo-16alpha-acetoxy-24-methylene-5alpha-lanosta-7,9(11)-dien-21-oic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309032215182D          

 38 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END

  Mrv1652309032215182D          

 38 41  0  0  1  0            999 V2000
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    4.0279   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -5.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -5.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3718   -6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -6.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -6.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -5.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -4.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -4.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4139   -3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -2.9279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1535   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -2.4430    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  6  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  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 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
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(38-21(4)34)18-33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-26,28H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,28+,31-,32-,33+/m1/s1

> <INCHI_KEY>
FPLFOXNTFUNRIC-SJXZRTDNSA-N

> <FORMULA>
C33H48O5

> <MOLECULAR_WEIGHT>
524.742

> <EXACT_MASS>
524.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.01593683134988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.321317367

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.63519869287767

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651208951864042

> <JCHEM_PKA_STRONGEST_BASIC>
-6.876142358281324

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
150.75039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-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      13.320  -0.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.320  -2.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.653  -2.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.986  -2.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.652  -3.020   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.986  -0.710   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.319  -4.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.565  -5.465   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.030  -4.990   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.174  -6.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.854  -7.526   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.639  -5.544   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.089  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.549  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.176  -8.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.519  -8.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.995  -9.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.964 -10.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.458 -10.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.427 -11.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.733 -12.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.850 -12.936   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.921 -11.188   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.891 -12.332   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.445  -9.723   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.476  -8.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.982  -8.899   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.506  -7.434   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.012  -7.754   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.536  -6.290   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.567  -5.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.073  -5.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.753  -3.959   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.988  -2.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.654  -4.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
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   34                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   16   35                                             
CONECT   35   34                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-16a-Acetoxy-24-methylene-5a-lanosta-7,9(11)-dien-21-Oate	Generator
3-oxo-16a-Acetoxy-24-methylene-5a-lanosta-7,9(11)-dien-21-Oic acid	Generator
3-oxo-16alpha-Acetoxy-24-methylene-5alpha-lanosta-7,9(11)-dien-21-Oate	Generator
3-oxo-16Α-acetoxy-24-methylene-5α-lanosta-7,9(11)-dien-21-Oate	Generator
3-oxo-16Α-acetoxy-24-methylene-5α-lanosta-7,9(11)-dien-21-Oic acid	Generator

Chemical Formula

C₃₃H₄₈O₅

Average Mass

524.7420 Da

Monoisotopic Mass

524.35017 Da

IUPAC Name

(2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C33H48O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(38-21(4)34)18-33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-26,28H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,28+,31-,32-,33+/m1/s1

InChI Key

FPLFOXNTFUNRIC-SJXZRTDNSA-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
Daedalea quercina	LOTUS Database	35616633
Fomitopsis pinicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergosterol-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Delta-7-steroid
Medium-chain fatty acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Fatty acid
Fatty acyl
Ketone
Carboxylic acid ester
Cyclic ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	6.35	ALOGPS
logP	6.32	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.75 m³·mol⁻¹	ChemAxon
Polarizability	61.02 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

Not Available

Chemspider ID

33823841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12019177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0175757)

MOL for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

PDB for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

Structure for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0175757 ((2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)