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Technical details about Sorbitan, Tristearate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
Also known as:
Molecular Formula
C60H114O8
Molecular Weight
963.5  g/mol
InChI Key
NBIZFEQHLSJRPG-UHFFFAOYSA-N

1 2D Structure

2D Structure

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 Weight 963.5 g/mol
Molecular Formula C60H114O8
XLogP324.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count56
Exact Mass962.85137059 g/mol
Monoisotopic Mass962.85137059 g/mol
Topological Polar Surface Area108 Ų
Heavy Atom Count68
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1