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    CAS 863239-59-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 863239-59-2, Methyl (4r)-4-[(3r,5r,6z,8s,9s,10r,13r,14s,17r)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate, 1516887-32-3, Schembl19894418, Dtxsid101142135, Zinc139235601
    Molecular Formula
    C27H42O4
    Molecular Weight
    430.6  g/mol
    InChI Key
    SXDZXAFUWCERDJ-CXHHNCLUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
    2.1.2 InChI
    InChI=1S/C27H42O4/c1-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)31-5)8-9-20(26)24(21)25(18)30/h6,16-17,19-22,24,28H,7-15H2,1-5H3/b18-6-/t16-,17-,19-,20+,21+,22+,24+,26-,27-/m1/s1
    2.1.3 InChI Key
    SXDZXAFUWCERDJ-CXHHNCLUSA-N
    2.1.4 Canonical SMILES
    CC=C1C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)OC)C)C)O
    2.1.5 Isomeric SMILES
    C/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 863239-59-2

    2. Methyl (4r)-4-[(3r,5r,6z,8s,9s,10r,13r,14s,17r)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate

    3. 1516887-32-3

    4. Schembl19894418

    5. Dtxsid101142135

    6. Zinc139235601

    7. Ac-30034

    8. (3alpha,5beta)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic Acid Methyl Ester

    9. (6z)-3

    10. A-hydroxy-6-ethyliden-7-oxo-5y-cholan-24-oic Acid Methyl Ester

    11. Z-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic Acid Methyl Ester

    12. Cholan-24-oic Acid, 6-ethylidene-3-hydroxy-7-oxo-, Methyl Ester, (3alpha,5beta,6z)-

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 430.6 g/mol
    Molecular Formula C27H42O4
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass430.30830982 g/mol
    Monoisotopic Mass430.30830982 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity756
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1