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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Sorbitan monopalmitate, Sorbitan palmitate, 26266-57-9, Sorbitan palmitate (span 40), Sr-01000883951, Sr-01000883951-1

Molecular Formula

C₂₂H₄₂O₆

Molecular Weight

402.6 g/mol

InChI Key

IYFATESGLOUGBX-NDUCAMMLSA-N

1 2D Structure

Sorbitan Monopalmitate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate

2.1.2 InChI

InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19?,21+,22+/m0/s1

2.1.3 InChI Key

IYFATESGLOUGBX-NDUCAMMLSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sorbitan Monohexadecanoate

2. Sorbitan Monopalmitate

3. Sorbitan Palmitate

4. Span 40

2.2.2 Depositor-Supplied Synonyms

1. Sorbitan Monopalmitate

2. Sorbitan Palmitate

3. 26266-57-9

4. Sorbitan Palmitate (span 40)

5. Sr-01000883951

6. Sr-01000883951-1

2.3 Create Date

2013-02-04

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₂O₆
Molecular Weight	402.6 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	18
Exact Mass	402.29813906 g/mol
Monoisotopic Mass	402.29813906 g/mol
Topological Polar Surface Area	96.2 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1