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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Glyceryl palmitostearate, Einecs 232-514-8, Unii-gsy51o183c, Schembl542237, Gsy51o183c, Octadecanoic acid, ester with 1,2,3-propanetriol hexadecanoate

Molecular Formula

C₃₇H₇₆O₇

Molecular Weight

633.0 g/mol

InChI Key

FETSQPAGYOVAQU-UHFFFAOYSA-N

1 2D Structure

Precirol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexadecanoic acid;octadecanoic acid;propane-1,2,3-triol

2.1.2 InChI

InChI=1S/C18H36O2.C16H32O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);3-6H,1-2H2

2.1.3 InChI Key

FETSQPAGYOVAQU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.C(C(CO)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Glyceryl Palmitostearate

2. Precirol Ato 5

2.2.2 Depositor-Supplied Synonyms

1. Glyceryl Palmitostearate

2. Einecs 232-514-8

3. Unii-gsy51o183c

4. Schembl542237

5. Gsy51o183c

6. Octadecanoic Acid, Ester With 1,2,3-propanetriol Hexadecanoate

7. Ft-0699569

8. 8067-32-1

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₇₆O₇
Molecular Weight	633.0 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	32
Exact Mass	632.55910476 g/mol
Monoisotopic Mass	632.55910476 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	405
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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API Reference Price

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