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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Sorbitan trioleate (inn/nf), D05898

Molecular Formula

C₆₀H₁₀₈O₈

Molecular Weight

957.5 g/mol

InChI Key

PRXRUNOAOLTIEF-ILWZSSAQSA-N

1 2D Structure

D05898

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-[(3R,4S)-4-hydroxy-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate

2.1.2 InChI

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60?/m0/s1

2.1.3 InChI Key

PRXRUNOAOLTIEF-ILWZSSAQSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C1[C@@H]([C@H](CO1)O)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sorbitan Trioleate (inn/nf)

2. D05898

2.3 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₁₀₈O₈
Molecular Weight	957.5 g/mol
XLogP3	21.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	53
Exact Mass	956.80442040 g/mol
Monoisotopic Mass	956.80442040 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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D05898

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