1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-acetyloxy-2-hydroxypropyl) icosanoate;(3-acetyloxy-2-hydroxypropyl) octadecanoate;2,3-diacetyloxypropyl icosanoate;2,3-diacetyloxypropyl octadecanoate

2.1.2 InChI

InChI=1S/C27H50O6.C25H46O6.C25H48O5.C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h26H,4-23H2,1-3H3;24H,4-21H2,1-3H3;24,27H,3-22H2,1-2H3;22,25H,3-20H2,1-2H3

2.1.3 InChI Key

RBWQSBMSOGTQAQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C

2.2 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₁₀₀H₁₈₈O₂₂
Molecular Weight	1742.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	96
Exact Mass	1742.36258246 g/mol
Monoisotopic Mass	1741.35922762 g/mol
Topological Polar Surface Area	304 Å²
Heavy Atom Count	122
Formal Charge	0
Complexity	1720
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

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