NP-MRD: Showing NP-Card for (2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (NP0292458)

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Record Information

Version

2.0

Created at

2022-09-09 23:59:56 UTC

Updated at

2022-09-09 23:59:56 UTC

NP-MRD ID

NP0292458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

Description

(2S)-2-[(2S,3S,3aS,6R,7R,9bS)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2S)-2-[(2S,3S,3aS,6R,7R,9bS)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201592D          

 38 40  0  0  1  0            999 V2000
    3.9529   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8094   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -4.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3413   -2.9931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1698   -3.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  9 10  1  0  0  0  0
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 34 35  1  6  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102201592D          

 38 40  0  0  1  0            999 V2000
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   -0.0532   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8180    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.5168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2727    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -1.8371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7934   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.8951    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  6  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  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 15 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
 13 34  1  0  0  0  0
 34 35  1  6  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>
NP0292458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC[C@]1(C)[C@H](CC=C2C1=CC[C@@]1(C)[C@H]([C@H](CCC(=C)C(C)C)C(O)=O)[C@@H](O)C[C@]21C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O5/c1-10-38-28(35)16-17-31(7)24(21(4)5)13-14-26-25(31)15-18-32(8)29(27(34)19-33(26,32)9)23(30(36)37)12-11-22(6)20(2)3/h14-15,20,23-24,27,29,34H,4,6,10-13,16-19H2,1-3,5,7-9H3,(H,36,37)/t23-,24+,27-,29+,31+,32-,33+/m0/s1

> <INCHI_KEY>
RKZGUCXRSIGYMA-LHCJZAPJSA-N

> <FORMULA>
C33H50O5

> <MOLECULAR_WEIGHT>
526.758

> <EXACT_MASS>
526.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.03689128048735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S,3aS,6R,7R,9bS)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_LOGP>
5.990537200333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.900497410735714

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.77477428291498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8546782916907745

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
153.79440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S,3aS,6R,7R,9bS)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.379  -3.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.379  -4.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.045  -5.731   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.711  -4.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.378  -5.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.378  -7.271   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.711  -8.041   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.044  -8.041   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.044  -4.961   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.637  -5.587   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.317  -7.094   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.393  -4.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.377  -3.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.155  -2.948   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.099  -1.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.606  -1.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.081   0.140   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.051   1.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.527   2.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.033   3.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.496   3.894   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.455   0.965   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.509   2.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.980   1.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.928  -0.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.453   0.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.030   1.608   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.402  -1.034   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.927  -0.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.875  -2.033   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.931  -0.500   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.438  -0.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.913  -2.285   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.883  -3.429   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.348  -3.905   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.712  -5.731   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.046  -4.961   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.712  -7.271   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   34                                             
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   22   15   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   13   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   80    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(2S,3S,3AS,6R,7R,9BS)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,6H,7H,8H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₃H₅₀O₅

Average Mass

526.7580 Da

Monoisotopic Mass

526.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC[C@]1(C)[C@H](CC=C2C1=CC[C@@]1(C)[C@H]([C@H](CCC(=C)C(C)C)C(O)=O)[C@@H](O)C[C@]21C)C(C)=C

InChI Identifier

InChI=1S/C33H50O5/c1-10-38-28(35)16-17-31(7)24(21(4)5)13-14-26-25(31)15-18-32(8)29(27(34)19-33(26,32)9)23(30(36)37)12-11-22(6)20(2)3/h14-15,20,23-24,27,29,34H,4,6,10-13,16-19H2,1-3,5,7-9H3,(H,36,37)/t23-,24+,27-,29+,31+,32-,33+/m0/s1

InChI Key

RKZGUCXRSIGYMA-LHCJZAPJSA-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 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
Medium-chain fatty acid
Branched fatty acid
Fatty acid ester
Hydroxy fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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

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

163011438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (NP0292458)

MOL for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

PDB for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

Structure for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0292458 ((2s)-2-[(2s,3s,3as,6r,7r,9bs)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid)