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    CAS 1516887-33-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1516887-33-4, (e)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid, (4r)-4-[(3r,5r,6e,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]pentanoic acid, (3alpha,5beta,6e)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic acid, Schembl17445150, Amy39028
    Molecular Formula
    C26H40O4
    Molecular Weight
    416.6  g/mol
    InChI Key
    RDCBMNFSJFALPG-VRYJCBLKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3R,5R,6E,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]pentanoic acid
    2.1.2 InChI
    InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18-,19+,20+,21+,23+,25-,26-/m1/s1
    2.1.3 InChI Key
    RDCBMNFSJFALPG-VRYJCBLKSA-N
    2.1.4 Canonical SMILES
    CC=C1C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)O)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)O)C)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1516887-33-4

    2. (e)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic Acid

    3. (4r)-4-[(3r,5r,6e,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]pentanoic Acid

    4. (3alpha,5beta,6e)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic Acid

    5. Schembl17445150

    6. Amy39028

    7. Mfcd28411244

    8. Zinc139235351

    9. Ds-9964

    10. (r)-4-((3r5r8s9s10r13r14s17re)-6-ethylidene-3-hydroxy-1013-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

    11. F11527

    12. A854863

    13. E-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic Acid

    14. (r)-4-((3r,5r,8s,9s,10r,13r,14s,17r,e)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoicacid

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 416.6 g/mol
    Molecular Formula C26H40O4
    XLogP35.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass416.29265975 g/mol
    Monoisotopic Mass416.29265975 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity741
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1