NP-MRD: Showing NP-Card for (4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (NP0245330)

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Record Information

Version

2.0

Created at

2022-09-07 06:22:25 UTC

Updated at

2022-09-07 06:22:25 UTC

NP-MRD ID

NP0245330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Description

(4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is found in Echinodorus macrophyllus. Based on a literature review very few articles have been published on (4aS,5R,6S,8aS)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072208222D          

 33 36  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -4.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -4.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -6.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -6.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -2.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END


  Mrv1652309072208222D          

 33 36  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -4.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -4.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -6.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -6.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -2.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0245330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C(O)=O)[C@]1(C)CCC1=CCN(CCC2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO4/c1-19-11-15-28(3)23(26(32)33)5-4-6-24(28)27(19,2)16-12-21-14-18-29(25(21)31)17-13-20-7-9-22(30)10-8-20/h5,7-10,14,19,24,30H,4,6,11-13,15-18H2,1-3H3,(H,32,33)/t19-,24-,27+,28+/m0/s1

> <INCHI_KEY>
FJBITCQPFVHFSN-KBSBDJLLSA-N

> <FORMULA>
C28H37NO4

> <MOLECULAR_WEIGHT>
451.607

> <EXACT_MASS>
451.272258675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.0464883264836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,6S,8aS)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
5.353317560999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504569774848665

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.67860670704353

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18895043284988733

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
131.2635

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,6S,8aS)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.405  -4.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.318  -5.853   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.357  -7.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.750  -8.307   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.110  -7.584   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.494  -8.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.602  -9.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.986 -10.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.093 -12.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.477 -12.682   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.754 -11.821   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.138 -12.496   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.647 -10.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.263  -9.609   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.843  -6.068   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.912  -4.960   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14    2   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   22   19   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
(4AS,5R,6S,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₂₈H₃₇NO₄

Average Mass

451.6070 Da

Monoisotopic Mass

451.27226 Da

IUPAC Name

(4aS,5R,6S,8aS)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

(4aS,5R,6S,8aS)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C(O)=O)[C@]1(C)CCC1=CCN(CCC2=CC=C(O)C=C2)C1=O

InChI Identifier

InChI=1S/C28H37NO4/c1-19-11-15-28(3)23(26(32)33)5-4-6-24(28)27(19,2)16-12-21-14-18-29(25(21)31)17-13-20-7-9-22(30)10-8-20/h5,7-10,14,19,24,30H,4,6,11-13,15-18H2,1-3H3,(H,32,33)/t19-,24-,27+,28+/m0/s1

InChI Key

FJBITCQPFVHFSN-KBSBDJLLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Echinodorus macrophyllus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.35	ChemAxon
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.26 m³·mol⁻¹	ChemAxon
Polarizability	52.05 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

162862143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (NP0245330)

MOL for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D MOL for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D SDF for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D-SDF for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

PDB for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D PDB for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

SMILES for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

INCHI for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

Structure for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D Structure for NP0245330 ((4as,5r,6s,8as)-5-(2-{1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5h-pyrrol-3-yl}ethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)