NP-MRD: Showing NP-Card for methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate (NP0258365)

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Record Information

Version

2.0

Created at

2022-09-07 23:47:14 UTC

Updated at

2022-09-07 23:47:15 UTC

NP-MRD ID

NP0258365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate

Description

Methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]Octadecan-8-yl]acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate is found in Khaya ivorensis. Methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]Octadecan-8-yl]acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515232D          

 35 39  0  0  0  0            999 V2000
    4.4475    2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    1.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -2.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0306   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3249    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2954    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8588    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.5881    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  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  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
  6 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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    1.7627   -1.1434    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231515232D          

 35 39  0  0  0  0            999 V2000
    4.4475    2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
  6 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)C(CC(=O)OC1(C)C)OC13CC(=O)OC(C4=COC=C4)C1(C)CCC2C3=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19-12-21(29)35-24(2,3)18(26(17,19)5)11-20(28)31-6/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3

> <INCHI_KEY>
DPBKKUVQRJSGOO-UHFFFAOYSA-N

> <FORMULA>
C27H34O8

> <MOLECULAR_WEIGHT>
486.561

> <EXACT_MASS>
486.225368055

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.21459724086632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.0449544749999995

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8695759192134607

> <JCHEM_POLAR_SURFACE_AREA>
101.27000000000001

> <JCHEM_REFRACTIVITY>
122.56329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       8.302   5.138   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.028   4.273   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.140   2.737   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.526   2.066   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.866   1.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.978   0.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.410  -0.229   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.643   1.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.946  -0.117   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.861  -1.702   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.991  -2.972   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.759  -4.307   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.455  -3.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.410  -1.953   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.870  -2.185   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.924  -0.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.254  -2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.216  -2.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.489  -4.493   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.358  -1.952   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.999  -0.451   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.120   0.605   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.633   0.319   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.373   1.669   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.318   2.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.925   2.133   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.537   0.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.606   1.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.835   1.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.418   1.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.928   0.062   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.470   0.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.471   1.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.643  -0.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.457   1.098   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   34                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21   16   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   16   33                                                  
CONECT   33   32                                                            
CONECT   34   31    6   14   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0,.0,]octadecan-8-yl]acetic acid	Generator
Methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetic acid	Generator

Chemical Formula

C₂₇H₃₄O₈

Average Mass

486.5610 Da

Monoisotopic Mass

486.22537 Da

IUPAC Name

methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate

Traditional Name

methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)C(CC(=O)OC1(C)C)OC13CC(=O)OC(C4=COC=C4)C1(C)CCC2C3=C

InChI Identifier

InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19-12-21(29)35-24(2,3)18(26(17,19)5)11-20(28)31-6/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3

InChI Key

DPBKKUVQRJSGOO-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
Khaya ivorensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Heteroaromatic compound
Furan
Methyl ester
Carboxylic acid ester
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen 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	4.07	ALOGPS
logP	3.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.56 m³·mol⁻¹	ChemAxon
Polarizability	50.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

74033954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate (NP0258365)

MOL for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

3D MOL for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

3D SDF for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

3D-SDF for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

PDB for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

3D PDB for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

SMILES for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

INCHI for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

Structure for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)

3D Structure for NP0258365 (methyl 2-[14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.0¹,¹³.0³,⁹]octadecan-8-yl]acetate)