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    2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone manufacturers and suppliers on PharmaCompass

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    Also known as: 1430063-93-6, Schembl14871121, Cs-0080575, D74224
    Molecular Formula
    C21H33BrO2
    Molecular Weight
    397.4  g/mol
    InChI Key
    GFTUILSHVDSPMF-MHXSDRORSA-N
    2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
    1 2D Structure

    2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
    2.1.2 InChI
    InChI=1S/C21H33BrO2/c1-20(24)9-7-14-13(11-20)3-4-16-15(14)8-10-21(2)17(16)5-6-18(21)19(23)12-22/h13-18,24H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18-,20-,21+/m1/s1
    2.1.3 InChI Key
    GFTUILSHVDSPMF-MHXSDRORSA-N
    2.1.4 Canonical SMILES
    CC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CBr)C)O
    2.1.5 Isomeric SMILES
    C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CBr)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1430063-93-6

    2. Schembl14871121

    3. Cs-0080575

    4. D74224

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 397.4 g/mol
    Molecular Formula C21H33BrO2
    XLogP35.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area37.3
    Heavy Atom Count24
    Formal Charge0
    Complexity520
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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