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    SCHEMBL15578308

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 54392-26-6, Sorbitanisostearate, Sorbitan,isooctadecanoate, Schembl15578308, Dtxsid90969511, Zinc85210432
    Molecular Formula
    C24H46O6
    Molecular Weight
    430.6  g/mol
    InChI Key
    FGUZFFWTBWJBIL-XWVZOOPGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
    2.1.2 InChI
    InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21+,23+,24+/m0/s1
    2.1.3 InChI Key
    FGUZFFWTBWJBIL-XWVZOOPGSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O
    2.1.5 Isomeric SMILES
    CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54392-26-6

    2. Sorbitanisostearate

    3. Sorbitan,isooctadecanoate

    4. Schembl15578308

    5. Dtxsid90969511

    6. Zinc85210432

    7. 1,4-anhydro-5-o-(16-methylheptadecanoyl)hexitol

    2.3 Create Date
    2011-12-04
    3 Chemical and Physical Properties
    Molecular Weight 430.6 g/mol
    Molecular Formula C24H46O6
    XLogP36.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count19
    Exact Mass430.32943918 g/mol
    Monoisotopic Mass430.32943918 g/mol
    Topological Polar Surface Area96.2 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity428
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1