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    CAS 10538-59-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 10538-59-7, 7-ketolithocholic methyl ester, Nutriacholic acid methyl ester, Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3a,5b)-, Methyl (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester
    Molecular Formula
    C25H40O4
    Molecular Weight
    404.6  g/mol
    InChI Key
    FNBYYFMYNRYPPC-YLOOLPOOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
    2.1.2 InChI
    InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1
    2.1.3 InChI Key
    FNBYYFMYNRYPPC-YLOOLPOOSA-N
    2.1.4 Canonical SMILES
    CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 10538-59-7

    2. 7-ketolithocholic Methyl Ester

    3. Nutriacholic Acid Methyl Ester

    4. Cholan-24-oic Acid, 3-hydroxy-7-oxo-, Methyl Ester, (3a,5b)-

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

    6. 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic Acid Methyl Ester

    7. Mfcd00271395

    8. Methyl 7-ketolithocholate

    9. Schembl2293490

    10. 7-oxolithocholic Acid Methyl Ester

    11. Dtxsid101258388

    12. 24-o-methyl-7-oxolithocholic Acid

    13. Zinc34035937

    14. Akos026750739

    15. Ac-29219

    16. As-10724

    17. Cs-0158187

    18. Methyl 3alpha-hydroxy-7-keto-5beta-cholanate

    19. Methyl 3alpha-hydroxy-7-keto-5beta-cholanoate

    20. Methyl-3alpha-hydroxy-7-oxo-5beta-cholanoate

    21. A857070

    22. Methyl (3alpha,5beta)-3-hydroxy-7-oxocholan-24-oate

    23. 3alpha-hydroxy-7-keto-5beta-cholan-24-oic Acid Methyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 404.6 g/mol
    Molecular Formula C25H40O4
    XLogP35
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass404.29265975 g/mol
    Monoisotopic Mass404.29265975 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity659
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1