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    Technical details about CAS 114611-53-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 114611-53-9

    BUILDING BLOCK

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    2D Structure
    Also known as: 114611-53-9, 17-iodoandrosta-5,16-dien-3beta-ol 3-acetate, [(3s,8r,9s,10r,13s,14s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, (3beta)-17-iodoandrosta-5,16-dien-3-yl acetate, Schembl10273608, Amy6947
    Molecular Formula
    C21H29IO2
    Molecular Weight
    440.4  g/mol
    InChI Key
    OFYWDQNTPMUZEH-ZKHIMWLXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    2.1.2 InChI
    InChI=1S/C21H29IO2/c1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
    2.1.3 InChI Key
    OFYWDQNTPMUZEH-ZKHIMWLXSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4I)C)C
    2.1.5 Isomeric SMILES
    CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4I)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 114611-53-9

    2. 17-iodoandrosta-5,16-dien-3beta-ol 3-acetate

    3. [(3s,8r,9s,10r,13s,14s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

    4. (3beta)-17-iodoandrosta-5,16-dien-3-yl Acetate

    5. Schembl10273608

    6. Amy6947

    7. Dtxsid10475467

    8. Bcp12289

    9. Zinc82048842

    10. Akos016004091

    11. Ac-25766

    12. D88128

    13. A894182

    14. (3s,8r,9s,10r,13s,14s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-3-ylacetate

    2.3 Create Date
    2007-02-05
    3 Chemical and Physical Properties
    Molecular Weight 440.4 g/mol
    Molecular Formula C21H29IO2
    XLogP35.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass440.12123 g/mol
    Monoisotopic Mass440.12123 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity621
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1