1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate

2.1.2 InChI

InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3

2.1.3 InChI Key

GAKUNXBDVGLOFS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CCC=CCCCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Gtpl9771

2. Schembl6513431

2.3 Create Date

2011-12-04

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₇₀O₆
Molecular Weight	635.0 g/mol
XLogP3	14.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	36
Exact Mass	634.51723995 g/mol
Monoisotopic Mass	634.51723995 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	744
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently Bonded Unit Count	1

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