NP-MRD: Showing NP-Card for (15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate (NP0195497)

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Record Information

Version

2.0

Created at

2022-09-04 13:22:32 UTC

Updated at

2022-09-04 13:22:32 UTC

NP-MRD ID

NP0195497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate

Description

(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]Hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]Hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042215222D          

 68 69  0  0  0  0            999 V2000
   10.7219   -7.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 66  1  0  0  0  0
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M  END


  Mrv1652309042215222D          

 68 69  0  0  0  0            999 V2000
   10.7219   -7.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0195497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C\C(C)=C\C(O)C1(C)OC2CC1OC(=O)C=C(C)CC(C)CC(O)CC(C)C2)CC(=C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98O12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)66-45(33-41(6)43(8)57)34-47(59)42(7)48(60)36-50(62)55(9,10)49(61)30-40(5)31-51(63)56(11)52-35-46(68-56)29-39(4)28-44(58)27-37(2)26-38(3)32-54(65)67-52/h31-32,37,39,42,44-52,58-63H,6,12-30,33-36H2,1-5,7-11H3/b38-32?,40-31+

> <INCHI_KEY>
VMYNYOMZAMEUNV-LGYCBILESA-N

> <FORMULA>
C56H98O12

> <MOLECULAR_WEIGHT>
963.388

> <EXACT_MASS>
962.705828596

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
115.41482071224789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate

> <JCHEM_LOGP>
9.898417366333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.134403094336225

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.423885455057501

> <JCHEM_PKA_STRONGEST_BASIC>
-0.968583896150209

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
271.07309999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate

> <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      20.014 -14.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.681 -15.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.347 -14.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.347 -13.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.013 -12.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.680 -13.039   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.680 -14.579   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.346 -12.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.346 -10.729   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.012 -13.039   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.012 -14.579   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.679 -12.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.345 -13.039   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.345 -14.579   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.011 -12.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.241 -13.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.781 -10.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.677 -11.499   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.344 -12.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.677  -9.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.344  -9.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.010  -9.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.344  -7.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.010  -6.879   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.676  -7.649   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.010  -5.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.542  -5.500   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.479  -5.500   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.678  -4.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.271  -3.485   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.110  -1.953   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.356  -1.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.297  -1.327   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.458   0.205   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.865   0.831   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.212   1.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.195   0.483   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.034   2.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.441   1.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.847   0.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.093   1.667   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.008  -0.769   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.415  -1.396   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.661  -0.491   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.576  -2.927   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.330  -3.833   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.923  -3.206   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.681 -12.269   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.014 -13.039   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.919 -14.285   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.348 -12.269   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.682 -13.039   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.015 -12.269   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.349 -13.039   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.683 -12.269   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.016 -13.039   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.350 -12.269   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.684 -13.039   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.017 -12.269   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.351 -13.039   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.685 -12.269   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.018 -13.039   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.352 -12.269   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      38.686 -13.039   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      40.019 -12.269   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.681 -16.889   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.347 -17.659   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      20.014 -17.659   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   46                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   26   47                                                  
CONECT   47   46   29                                                       
CONECT   48    4   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66    2   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Value	Source
(15E)-7,9,11,13,17-Pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoic acid	Generator

Chemical Formula

C₅₆H₉₈O₁₂

Average Mass

963.3880 Da

Monoisotopic Mass

962.70583 Da

IUPAC Name

(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate

Traditional Name

(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C\C(C)=C\C(O)C1(C)OC2CC1OC(=O)C=C(C)CC(C)CC(O)CC(C)C2)CC(=C)C(C)=O

InChI Identifier

InChI=1S/C56H98O12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)66-45(33-41(6)43(8)57)34-47(59)42(7)48(60)36-50(62)55(9,10)49(61)30-40(5)31-51(63)56(11)52-35-46(68-56)29-39(4)28-44(58)27-37(2)26-38(3)32-54(65)67-52/h31-32,37,39,42,44-52,58-63H,6,12-30,33-36H2,1-5,7-11H3/b38-32?,40-31+

InChI Key

VMYNYOMZAMEUNV-LGYCBILESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Fatty acid ester
Alpha-branched alpha,beta-unsaturated-ketone
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	9.9	ChemAxon
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	271.07 m³·mol⁻¹	ChemAxon
Polarizability	115.41 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

146683570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate (NP0195497)

MOL for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

3D MOL for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

3D SDF for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

3D-SDF for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

PDB for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

3D PDB for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

SMILES for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

INCHI for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

Structure for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)

3D Structure for NP0195497 ((15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl hexadecanoate)