1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate

2.1.2 InChI

InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21+,23+,24+/m0/s1

2.1.3 InChI Key

FGUZFFWTBWJBIL-XWVZOOPGSA-N

2.1.4 Canonical SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O

2.1.5 Isomeric SMILES

CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54392-26-6

2. Sorbitanisostearate

3. Sorbitan,isooctadecanoate

4. Schembl15578308

5. Dtxsid90969511

6. Zinc85210432

7. 1,4-anhydro-5-o-(16-methylheptadecanoyl)hexitol

2.3 Create Date

2011-12-04

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₆O₆
Molecular Weight	430.6 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	19
Exact Mass	430.32943918 g/mol
Monoisotopic Mass	430.32943918 g/mol
Topological Polar Surface Area	96.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	428
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

SCHEMBL15578308

SCHEMBL15578308

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