NP-MRD: Showing NP-Card for 1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate (NP0197645)

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Record Information

Version

2.0

Created at

2022-09-04 15:56:58 UTC

Updated at

2022-09-04 15:56:58 UTC

NP-MRD ID

NP0197645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate

Description

1-(2E)-5-[(1S,2R,4aS,8aR)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate is found in Chrysothamnus stylosus. Based on a literature review very few articles have been published on 1-(2E)-5-[(1S,2R,4aS,8aR)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217562D          

 38 39  0  0  1  0            999 V2000
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 22 38  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042217562D          

 38 39  0  0  1  0            999 V2000
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  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   -0.8250    0.0000 C   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    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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  0  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
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 22 38  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(=O)OC\C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@]2(COC(=O)CCC(=O)OC)[C@@H]1CCC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O8/c1-21(16-19-37-27(33)12-10-25(31)35-5)14-17-29(4)22(2)15-18-30(23(3)8-7-9-24(29)30)20-38-28(34)13-11-26(32)36-6/h8,16,22,24H,7,9-15,17-20H2,1-6H3/b21-16+/t22-,24-,29+,30-/m1/s1

> <INCHI_KEY>
VZBWBMWJCQQGKZ-MCXJJSTDSA-N

> <FORMULA>
C30H46O8

> <MOLECULAR_WEIGHT>
534.69

> <EXACT_MASS>
534.319268441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.229899933105756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2E)-5-[(1S,2R,4aS,8aR)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate

> <JCHEM_LOGP>
4.644370045999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.435129946372269

> <JCHEM_POLAR_SURFACE_AREA>
105.2

> <JCHEM_REFRACTIVITY>
144.52879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(2E)-5-[(1S,2R,4aS,8aR)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.395  16.389   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.385  15.209   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.858  13.762   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.341  13.494   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.848  12.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.321  11.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.311   9.955   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.828  10.223   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.784   8.508   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.774   7.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.247   5.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.237   4.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.754   4.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.711   3.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.194   2.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33   38                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   22   16                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
1-(2E)-5-[(1S,2R,4AS,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioic acid	Generator

Chemical Formula

C₃₀H₄₆O₈

Average Mass

534.6900 Da

Monoisotopic Mass

534.31927 Da

IUPAC Name

1-(2E)-5-[(1S,2R,4aS,8aR)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate

Traditional Name

1-(2E)-5-[(1S,2R,4aS,8aR)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)OC\C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@]2(COC(=O)CCC(=O)OC)[C@@H]1CCC=C2C

InChI Identifier

InChI=1S/C30H46O8/c1-21(16-19-37-27(33)12-10-25(31)35-5)14-17-29(4)22(2)15-18-30(23(3)8-7-9-24(29)30)20-38-28(34)13-11-26(32)36-6/h8,16,22,24H,7,9-15,17-20H2,1-6H3/b21-16+/t22-,24-,29+,30-/m1/s1

InChI Key

VZBWBMWJCQQGKZ-MCXJJSTDSA-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
Chrysothamnus stylosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	4.64	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	144.53 m³·mol⁻¹	ChemAxon
Polarizability	60.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

14020113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate (NP0197645)

MOL for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

3D MOL for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

3D SDF for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

3D-SDF for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

PDB for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

3D PDB for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

SMILES for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

INCHI for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

Structure for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)

3D Structure for NP0197645 (1-(2e)-5-[(1s,2r,4as,8ar)-4a-{[(4-methoxy-4-oxobutanoyl)oxy]methyl}-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl 4-methyl butanedioate)