Polysorbate API

Synopsis, Chemistry

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Also known as: Chebi:53424, Wurcs=2.0/1,1,0/[hx12xh_3-6_1*occocccccccccccc/6=o_2*occo_4*occo_5*occo]/1/

Molecular Formula

C₂₆H₅₀O₁₀

Molecular Weight

522.7 g/mol

InChI Key

HMFKFHLTUCJZJO-HHVQYONYSA-N

1 2D Structure

Polysorbate API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate

2.1.2 InChI

InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1

2.1.3 InChI Key

HMFKFHLTUCJZJO-HHVQYONYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

2.1.5 Isomeric SMILES

CCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chebi:53424

2. Wurcs=2.0/1,1,0/[hx12xh_3-6_1*occocccccccccccc/6=o_2*occo_4*occo_5*occo]/1/

2.3 Create Date

2014-12-18

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₅₀O₁₀
Molecular Weight	522.7 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	26
Exact Mass	522.34039779 g/mol
Monoisotopic Mass	522.34039779 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	507
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1