Sorbitan, Tristearate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₆₀H₁₁₄O₈

Molecular Weight

963.5 g/mol

InChI Key

NBIZFEQHLSJRPG-UHFFFAOYSA-N

1 2D Structure

Sorbitan, Tristearate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(3-hydroxy-4-octadecanoyloxyoxolan-2-yl)-2-octadecanoyloxyethyl] octadecanoate

2.1.2 InChI

InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)65-53-55(68-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60-59(64)54(52-66-60)67-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-60,64H,4-53H2,1-3H3

2.1.3 InChI Key

NBIZFEQHLSJRPG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

2.2 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₁₁₄O₈
Molecular Weight	963.5 g/mol
XLogP3	24.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	56
Exact Mass	962.85137059 g/mol
Monoisotopic Mass	962.85137059 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1100
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	1