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    469-36-3

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Oryzanol b, Akos015960555, Ncgc00167975-01, Ac-11646
    Molecular Formula
    C41H60O4
    Molecular Weight
    616.9  g/mol
    InChI Key
    ZIWPYEIAPMTNTE-WTHHACQLSA-N
    (1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is a natural product found in Oryza sativa with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    2.1.2 InChI
    InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1
    2.1.3 InChI Key
    ZIWPYEIAPMTNTE-WTHHACQLSA-N
    2.1.4 Canonical SMILES
    CC(C)C(=C)CCC(C)C1CCC2C1(CCC34C2(CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]34[C@]2(CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Oryzanol B

    2. Akos015960555

    3. Ncgc00167975-01

    4. Ac-11646

    2.3 Create Date
    2008-08-12
    3 Chemical and Physical Properties
    Molecular Weight 616.9 g/mol
    Molecular Formula C41H60O4
    XLogP312.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count10
    Exact Mass616.44916039 g/mol
    Monoisotopic Mass616.44916039 g/mol
    Topological Polar Surface Area55.8 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity1170
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1