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    CAS 145163-97-9

    PharmaCompass
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    2D Structure
    Also known as: 145163-97-9, (3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one, Stigmast-5-en-7-one, 3-hydroxy-, (3beta,24s)-, Zinc38191949, (24s)-3beta-hydroxystigmast-5-en-7-one, Stigmast-5-en-7-one,3-hydroxy-,(3b,24s)-
    Molecular Formula
    C29H48O2
    Molecular Weight
    428.7  g/mol
    InChI Key
    ICFXJOAKQGDRCT-HPYBIPJLSA-N
    (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-4-one is a natural product found in Melilotus messanensis, Beilschmiedia erythrophloia, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
    2.1.2 InChI
    InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20+,22+,23-,24+,25+,27+,28+,29-/m1/s1
    2.1.3 InChI Key
    ICFXJOAKQGDRCT-HPYBIPJLSA-N
    2.1.4 Canonical SMILES
    CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
    2.1.5 Isomeric SMILES
    CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 145163-97-9

    2. (3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

    3. Stigmast-5-en-7-one, 3-hydroxy-, (3beta,24s)-

    4. Zinc38191949

    5. (24s)-3beta-hydroxystigmast-5-en-7-one

    6. Stigmast-5-en-7-one,3-hydroxy-,(3b,24s)-

    2.3 Create Date
    2006-07-14
    3 Chemical and Physical Properties
    Molecular Weight 428.7 g/mol
    Molecular Formula C29H48O2
    XLogP38.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count6
    Exact Mass428.365430770 g/mol
    Monoisotopic Mass428.365430770 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity708
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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