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    CAS 13522-16-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 13522-16-2, 2,16-dipiperidin-1-ylandrosta-3,17-diol, (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol, (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol, 2,16-dipiperidin-1-yl-androsta-3,17-diol, Einecs 236-866-3
    Molecular Formula
    C29H50N2O2
    Molecular Weight
    458.7  g/mol
    InChI Key
    SMEIBKQQBOLIMJ-RIQJFVKASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
    2.1.2 InChI
    InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
    2.1.3 InChI Key
    SMEIBKQQBOLIMJ-RIQJFVKASA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CC(C2O)N4CCCCC4)CCC5C3(CC(C(C5)O)N6CCCCC6)C
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCCCC6)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 13522-16-2

    2. 2,16-dipiperidin-1-ylandrosta-3,17-diol

    3. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

    4. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

    5. 2,16-dipiperidin-1-yl-androsta-3,17-diol

    6. Einecs 236-866-3

    7. Schembl11134468

    8. Dtxsid80928910

    9. Mfcd09952333

    10. Akos015917781

    11. Zinc118912521

    12. Ds-16146

    13. Cs-0086285

    14. 2,16-di(piperidin-1-yl)androstane-3,17-diol

    15. 522d162

    16. 2beta,16beta-di(1-piperidinyl)-5alpha-androstane-3alpha,17beta-diol

    17. (8r,9s,10s,13s,14s)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 458.7 g/mol
    Molecular Formula C29H50N2O2
    XLogP35.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass458.38722884 g/mol
    Monoisotopic Mass458.38722884 g/mol
    Topological Polar Surface Area46.9 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity704
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1