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  • [Synonyms]
    NSC11919
    5.alpha.-Cholestan-3-one, 2.alpha.-bromo-
    Cholestan-3-one, 2-bromo-, (2.alpha.,5.alpha.)-
    1452-34-2

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight465.5496 [g/mol]
    Molecular FormulaC27H45BrO
    XLogP9.5
    H-Bond Donor0
    H-Bond Acceptor1
    Rotatable Bond Count5
    Tautomer Count3
    Exact Mass464.265379
    MonoIsotopic Mass464.265379
    Topological Polar Surface Area17.1
    Heavy Atom Count29
    Formal Charge0
    Complexity614
    Isotope Atom Count0
    Defined Atom StereoCenter Count9
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: (2R,5S,8R,9S,10S,13R,14S,17R)-2-bromo-10,
    13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,
    16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
    Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)Br)C)C
    Isomeric SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C
    [C@H](C(=O)C4)Br)C)C
    InChI: InChI=1/C27H45BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24
    (28)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20+,
    21-,22+,23+,24-,26-,27+/m1/s1



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