NP-MRD: Showing NP-Card for ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate (NP0295026)

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Record Information

Version

2.0

Created at

2022-09-10 03:49:28 UTC

Updated at

2022-09-10 03:49:29 UTC

NP-MRD ID

NP0295026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate

Description

Ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]Trideca-2,4-dien-11-yl}acetate belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one. ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate is found in Echinosophora koreensis. Ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]Trideca-2,4-dien-11-yl}acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.5209    1.2722   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -0.0601    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.7908   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -0.2954   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.8288    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.0778   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.3904   -0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.2733    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.3000    1.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5849   -1.5459    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -1.2225   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4094   -0.6301   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.2652   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.4295   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    0.4620   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    1.5410   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    1.6592    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    2.6499    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.7806    0.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.9695    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    1.5148   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    2.0828    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.1682   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -0.7178   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    0.0841    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -1.3878   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -2.0437    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -1.0878    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.6813    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.4572    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.7218    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -2.3923    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.1549   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.2780   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.3366   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -1.2867   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.3318   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540    2.2565   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    1.4720    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    1.7178    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 12  7  1  0
 19 13  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  1
 10 31  1  0
 10 32  1  0
 11 33  1  6
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 20 39  1  0
 20 40  1  0
M  END


  Mrv1533004171515022D          

 20 22  0  0  0  0            999 V2000
   -3.0610   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -2.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -3.4420    0.0000 C   0  0  0  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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CN1CC2CC(C1)C1=CC=CC(=O)N1C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3

> <INCHI_KEY>
LNGPXKWQLHVKQN-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O3

> <MOLECULAR_WEIGHT>
276.336

> <EXACT_MASS>
276.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.453355544430753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.08387964933333336

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.48300130178193

> <JCHEM_POLAR_SURFACE_AREA>
49.85

> <JCHEM_REFRACTIVITY>
77.82529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.714  -2.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.380  -3.475   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.047  -2.705   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.713  -3.475   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.713  -5.015   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.379  -2.705   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.954  -3.475   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.753  -5.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.691  -6.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.261  -4.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.703  -2.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.176  -2.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.641  -3.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.063  -3.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.285  -4.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.084  -5.836   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.661  -6.425   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.460  -7.952   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.440  -5.488   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.218  -6.425   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13   20                                                  
CONECT   20   19    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0,]trideca-2,4-dien-11-yl}acetic acid	Generator

Chemical Formula

C₁₅H₂₀N₂O₃

Average Mass

276.3360 Da

Monoisotopic Mass

276.14739 Da

IUPAC Name

ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate

Traditional Name

ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CN1CC2CC(C1)C1=CC=CC(=O)N1C2

InChI Identifier

InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3

InChI Key

LNGPXKWQLHVKQN-UHFFFAOYSA-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
Echinosophora koreensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Cytisine and derivatives

Direct Parent

Cytisine and derivatives

Alternative Parents

Substituents

Cytisine
Alpha-amino acid ester
Alpha-amino acid or derivatives
Pyridinone
Aralkylamine
Piperidine
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.85	ALOGPS
logP	0.084	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	6.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.83 m³·mol⁻¹	ChemAxon
Polarizability	28.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

3482912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate (NP0295026)

MOL for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

3D MOL for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

3D SDF for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

3D-SDF for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

PDB for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

3D PDB for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

SMILES for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

INCHI for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

Structure for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)

3D Structure for NP0295026 (ethyl 2-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl}acetate)