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    Also known as: Vitamin-e, Vitaminecalciumsuccinate, Schembl5712941, As-82559
    Molecular Formula
    C33H54CaO6
    Molecular Weight
    586.9  g/mol
    InChI Key
    CXJUMRUCKLZKKB-RQGAJXLPSA-L
    CAS 14638-18-7
    1 2D Structure

    CAS 14638-18-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;butanedioate;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
    2.1.2 InChI
    InChI=1S/C29H50O2.C4H6O4.Ca/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;5-3(6)1-2-4(7)8;/h20-22,30H,9-19H2,1-8H3;1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2/t21-,22-,29-;;/m1../s1
    2.1.3 InChI Key
    CXJUMRUCKLZKKB-RQGAJXLPSA-L
    2.1.4 Canonical SMILES
    CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.C(CC(=O)[O-])C(=O)[O-].[Ca+2]
    2.1.5 Isomeric SMILES
    CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C.C(CC(=O)[O-])C(=O)[O-].[Ca+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Vitamin-e

    2. Vitaminecalciumsuccinate

    3. Schembl5712941

    4. As-82559

    2.3 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 586.9 g/mol
    Molecular Formula C33H54CaO6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count13
    Exact Mass586.3546303 g/mol
    Monoisotopic Mass586.3546303 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity585
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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