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    Golexanolone

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Golexanolone [inn], 9c48f08tp2, Gr3027, Gr-3027, 2089238-18-4, Unii-9c48f08tp2
    Molecular Formula
    C21H31NO2
    Molecular Weight
    329.5  g/mol
    InChI Key
    FFIBGVYTWNPLPN-BZLGYYABSA-N
    FDA UNII
    9C48F08TP2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,5S,8R,9S,10S,13S,14S,17E)-3-ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    2.1.2 InChI
    InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16-,17-,19-,20-,21-/m0/s1
    2.1.3 InChI Key
    FFIBGVYTWNPLPN-BZLGYYABSA-N
    2.1.4 Canonical SMILES
    CC12CCC(CC1CCC3C2CCC4(C3CCC4=NO)C)(C#C)O
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N\O)C)(C#C)O
    2.2 Other Identifiers
    2.2.1 UNII
    9C48F08TP2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (3s,5s,8r,9s,10s,13s,14s,17e)-3-ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta(a)phenanthren-3-ol

    2. Gr3027

    2.3.2 Depositor-Supplied Synonyms

    1. Golexanolone [inn]

    2. 9c48f08tp2

    3. Gr3027

    4. Gr-3027

    5. 2089238-18-4

    6. Unii-9c48f08tp2

    7. Schembl19667880

    8. Dtxsid601190341

    9. Androstan-17-one, 3-ethynyl-3-hydroxy-, Oxime, (3beta,5alpha,17e)-

    10. Androstan-17-one, 3-ethynyl-3-hydroxy-, Oxime, (3.beta.,5.alpha.,17e)-

    2.4 Create Date
    2018-01-29
    3 Chemical and Physical Properties
    Molecular Weight 329.5 g/mol
    Molecular Formula C21H31NO2
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass329.235479232 g/mol
    Monoisotopic Mass329.235479232 g/mol
    Topological Polar Surface Area52.8 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity619
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1