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  • NSC102008 [4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC102008
    [Structure]
    NSC102008 [4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7

    [ Properties Computed from Structure]
    Molecular Weight532.83934 [g/mol]
    Molecular FormulaC37H56O2
    XLogP11
    H-Bond Donor0
    H-Bond Acceptor2
    Rotatable Bond Count8
    Exact Mass532.428031
    MonoIsotopic Mass532.428031
    Topological Polar Surface Area26.3
    Heavy Atom Count39
    Formal Charge0
    Complexity937
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count7
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: [4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,
    16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
    Canonical SMILES: CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C5=CC=CC=C5)C)C)C
    InChI: InChI=1/C37H56O2/c1-25(2)13-12-14-26(3)28-19-23-37(8)30-17-18-31-34(4,
    5)32(39-33(38)27-15-10-9-11-16-27)21-22-35(31,6)29(30)20-24-36(28,
    37)7/h9-11,15-16,25-26,28,31-32H,12-14,17-24H2,1-8H3

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