NP-MRD: Showing NP-Card for (3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate (NP0291997)

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Record Information

Version

2.0

Created at

2022-09-09 23:18:54 UTC

Updated at

2022-09-09 23:18:54 UTC

NP-MRD ID

NP0291997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate

Description

(3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on (3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201182D          

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M  END

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M  END


  Mrv1652309102201182D          

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   -0.8360   -2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -3.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -4.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -5.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3323   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8102   -5.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6757   -4.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772   -3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -1.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -5.9499    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  4 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0291997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H](CC(=O)[C@]1(C)CCC[C@]1(C)CC(=O)C\C(C)=C\CC1=CC(OC(C)=O)=CC(C)=C1OC(C)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O8/c1-20(2)29(40-24(6)35)18-30(38)33(9)14-10-13-32(33,8)19-27(37)15-21(3)11-12-26-17-28(39-23(5)34)16-22(4)31(26)41-25(7)36/h11,16-17,29H,1,10,12-15,18-19H2,2-9H3/b21-11+/t29-,32+,33-/m0/s1

> <INCHI_KEY>
KXXKXEOLHYDUAH-JMZFMCSCSA-N

> <FORMULA>
C33H44O8

> <MOLECULAR_WEIGHT>
568.707

> <EXACT_MASS>
568.303618377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.166126049106495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate

> <JCHEM_LOGP>
6.044943335333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.541005979744156

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6688765782682

> <JCHEM_PKA_STRONGEST_BASIC>
-6.51368400605455

> <JCHEM_POLAR_SURFACE_AREA>
113.04000000000002

> <JCHEM_REFRACTIVITY>
156.0357

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate

> <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       3.775 -11.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.442 -11.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.108 -11.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.442  -9.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.108  -8.797   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.226  -9.567   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.226 -11.107   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.559  -8.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.654  -7.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.186 -10.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.717 -10.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.037  -8.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.704  -7.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.315  -6.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.812  -6.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.453  -5.111   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.561  -3.855   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.986  -4.966   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.878  -6.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.237  -7.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.411  -6.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.303  -7.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.836  -7.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.728  -8.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.262  -8.297   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.154  -9.552   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.687  -9.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.579 -10.662   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.328  -8.007   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.903  -6.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.011  -5.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.652  -4.241   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.477  -5.786   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.585  -4.531   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.226  -3.131   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.760  -2.986   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.334  -1.875   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.775  -8.797   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.109  -9.567   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.443  -8.797   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.109 -11.107   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   13                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   23   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    4   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
(3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-Bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₄O₈

Average Mass

568.7070 Da

Monoisotopic Mass

568.30362 Da

IUPAC Name

(3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate

Traditional Name

(3S)-5-[(1R,2R)-2-[(4E)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](CC(=O)[C@]1(C)CCC[C@]1(C)CC(=O)C\C(C)=C\CC1=CC(OC(C)=O)=CC(C)=C1OC(C)=O)C(C)=C

InChI Identifier

InChI=1S/C33H44O8/c1-20(2)29(40-24(6)35)18-30(38)33(9)14-10-13-32(33,8)19-27(37)15-21(3)11-12-26-17-28(39-23(5)34)16-22(4)31(26)41-25(7)36/h11,16-17,29H,1,10,12-15,18-19H2,2-9H3/b21-11+/t29-,32+,33-/m0/s1

InChI Key

KXXKXEOLHYDUAH-JMZFMCSCSA-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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Tricarboxylic acid or derivatives
Phenoxy compound
Toluene
Monocyclic benzene moiety
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.04	ChemAxon
pKa (Strongest Acidic)	16.67	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.04 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	156.04 m³·mol⁻¹	ChemAxon
Polarizability	62.17 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

10187540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate (NP0291997)

MOL for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

3D MOL for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

3D SDF for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

3D-SDF for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

PDB for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

3D PDB for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

SMILES for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

INCHI for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

Structure for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)

3D Structure for NP0291997 ((3s)-5-[(1r,2r)-2-[(4e)-6-[2,5-bis(acetyloxy)-3-methylphenyl]-4-methyl-2-oxohex-4-en-1-yl]-1,2-dimethylcyclopentyl]-2-methyl-5-oxopent-1-en-3-yl acetate)