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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₂₄H₄₆O₇

Molecular Weight

446.6 g/mol

InChI Key

NIIYKVPCZQCVPB-UHFFFAOYSA-N

1 2D Structure

Sorbitan Sesquioleate API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,2-dihydroxyethyl)oxolane-3,4-diol;octadec-9-enoic acid

2.1.2 InChI

InChI=1S/C18H34O2.C6H12O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3(8)6-5(10)4(9)2-11-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-10H,1-2H2

2.1.3 InChI Key

NIIYKVPCZQCVPB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)O.C1C(C(C(O1)C(CO)O)O)O

2.2 Create Date

2012-07-12

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₆O₇
Molecular Weight	446.6 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Exact Mass	446.32435380 g/mol
Monoisotopic Mass	446.32435380 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	362
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	2