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    Polysorbate API

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    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

    2D Structure

    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 Weight 522.7 g/mol
    Molecular Formula C26H50O10
    XLogP32.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count26
    Exact Mass522.34039779 g/mol
    Monoisotopic Mass522.34039779 g/mol
    Topological Polar Surface Area133 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity507
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1