NP-MRD: Showing NP-Card for 3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate (NP0222419)

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Record Information

Version

2.0

Created at

2022-09-06 00:15:03 UTC

Updated at

2022-09-06 00:15:04 UTC

NP-MRD ID

NP0222419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate

Description

3,4,10,15-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]Heptadecan-2-yl acetate belongs to the class of organic compounds known as grayanoids. These are diterpenoids containing a skeleton based on or derived from the ent-kaurane moiety. Grayanoids usually possess either one of the grayanane, the 2,4-seco-grayanane, the 9,10-seco-grayanane, the 1,5-seco-grayanane, the kalmane, or the leucothane skeleton. Some derivatives also include the 1,5-seco-kalmane skeleton. 3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate is found in Lyonia ovalifolia. 3,4,10,15-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]Heptadecan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161520282D          

 29 33  0  0  0  0            999 V2000
    1.8934    3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    3.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    2.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    2.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  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
  5 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END


  Mrv1533004161520282D          

 29 33  0  0  0  0            999 V2000
    1.8934    3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    3.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    2.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    2.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  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
  5 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C2(O)C(C3OC3C2(C)C)C(C)(O)C2CCC3CC12CC3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3

> <INCHI_KEY>
IONWCZKSTMAXMV-UHFFFAOYSA-N

> <FORMULA>
C22H34O7

> <MOLECULAR_WEIGHT>
410.507

> <EXACT_MASS>
410.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.04204775108037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-0.15515409966666624

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.859505273327958

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.677762853138795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.901113608543308

> <JCHEM_POLAR_SURFACE_AREA>
119.75000000000001

> <JCHEM_REFRACTIVITY>
101.3855

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.534   7.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.562   5.941   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.069   6.257   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.082   4.478   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.109   3.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.586   3.823   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.797   5.349   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.868   2.954   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.011   4.487   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.016   1.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.520   1.088   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.060   1.075   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.301   2.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.281   3.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.309   4.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.833   5.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.916   0.343   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.212  -0.490   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.393  -1.106   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.380   0.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.789  -0.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.199  -1.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.278   0.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.415   1.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.443   1.888   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.003   2.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.708   1.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.633   2.863   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.209   1.405   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11   14                                                  
CONECT   14   13    8   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24    5   20   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   23   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Value	Source
3,4,10,15-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0,.0,.0,]heptadecan-2-yl acetic acid	Generator
3,4,10,15-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₄O₇

Average Mass

410.5070 Da

Monoisotopic Mass

410.23045 Da

IUPAC Name

3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate

Traditional Name

3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2(O)C(C3OC3C2(C)C)C(C)(O)C2CCC3CC12CC3(C)O

InChI Identifier

InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3

InChI Key

IONWCZKSTMAXMV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyonia ovalifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as grayanoids. These are diterpenoids containing a skeleton based on or derived from the ent-kaurane moiety. Grayanoids usually possess either one of the grayanane, the 2,4-seco-grayanane, the 9,10-seco-grayanane, the 1,5-seco-grayanane, the kalmane, or the leucothane skeleton. Some derivatives also include the 1,5-seco-kalmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Grayanoids

Alternative Parents

Substituents

Grayanoid
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.72	ALOGPS
logP	-0.16	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.39 m³·mol⁻¹	ChemAxon
Polarizability	43.04 Å³	ChemAxon
Number of Rings	5	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

74053734

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate (NP0222419)

MOL for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

3D MOL for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

3D SDF for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

3D-SDF for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

PDB for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

3D PDB for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

SMILES for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

INCHI for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

Structure for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)

3D Structure for NP0222419 (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0¹,¹¹.0⁴,⁹.0⁶,⁸]heptadecan-2-yl acetate)