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    BUILDING BLOCK

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    Chemistry

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    Also known as: Zinc33902870
    Molecular Formula
    C19H26O2
    Molecular Weight
    286.4  g/mol
    InChI Key
    SBLHOJQRZNGHLQ-WAXPSYRMSA-N
    CAS 21800-83-9
    1 2D Structure

    CAS 21800-83-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8R,9S,10R,13R,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
    2.1.2 InChI
    InChI=1S/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19+/m0/s1
    2.1.3 InChI Key
    SBLHOJQRZNGHLQ-WAXPSYRMSA-N
    2.1.4 Canonical SMILES
    CCC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34
    2.1.5 Isomeric SMILES
    CC[C@@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Zinc33902870

    2.3 Create Date
    2013-05-17
    3 Chemical and Physical Properties
    Molecular Weight 286.4 g/mol
    Molecular Formula C19H26O2
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass286.193280068 g/mol
    Monoisotopic Mass286.193280068 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity518
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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