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    CAS 4651-67-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4651-67-6, 7-ketolithocholic acid, Nutriacholic acid, 7-oxolithocholic acid, 3a-hydroxy-7-oxo-5b-cholanic acid, 3.alpha.-hydroxy-7-oxo-5.beta.-cholanic acid
    Molecular Formula
    C24H38O4
    Molecular Weight
    390.6  g/mol
    InChI Key
    DXOCDBGWDZAYRQ-AURDAFMXSA-N
    FDA UNII
    Y1357H1A28
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (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]pentanoic acid
    2.1.2 InChI
    InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
    2.1.3 InChI Key
    DXOCDBGWDZAYRQ-AURDAFMXSA-N
    2.1.4 Canonical SMILES
    CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)O)[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 Other Identifiers
    2.2.1 UNII
    Y1357H1A28
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3 Alpha-hydroxy-7-keto-5 Beta-cholanoate

    2. 3 Alpha-ol-7-one-5 Beta-cholanoic Acid

    3. 7-ketolithocholic Acid

    4. 7-ketolithocholic Acid, (3beta,5alpha)-isomer

    5. 7-oxolithocholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 4651-67-6

    2. 7-ketolithocholic Acid

    3. Nutriacholic Acid

    4. 7-oxolithocholic Acid

    5. 3a-hydroxy-7-oxo-5b-cholanic Acid

    6. 3.alpha.-hydroxy-7-oxo-5.beta.-cholanic Acid

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

    8. 3alpha-hydroxy-7-oxo-5beta-cholanoic Acid

    9. Chebi:82679

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

    11. Y1357h1a28

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

    13. Cholan-24-oic Acid, 3-hydroxy-7-oxo-, (3.alpha.,5.beta.)-

    14. 3alpha-hydroxy-7-keto-5beta-cholanic Acid

    15. (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]pentanoic Acid

    16. (3alpha,5beta)-3-hydroxy-7-oxocholan-24-oic Acid

    17. 7-ketochenodeoxycholic Acid

    18. Ccris 3987

    19. Mfcd00271393

    20. Unii-y1357h1a28

    21. Nsc-226118

    22. Einecs 225-083-2

    23. 3-alpha-hydroxy-7-oxo-5beta-cholanic Acid

    24. 3-alpha-hydroxy-7-oxo-5-beta-cholanic Acid

    25. Nsc 226118

    26. 7-keto-lca

    27. 7-keto-lithocholic Acid

    28. Ec 225-083-2

    29. Schembl234771

    30. Chembl1254169

    31. Amy1798

    32. Dtxsid501032263

    33. 3-hydroxy-7-oxo-5-cholanic Acid

    34. 3?-hydroxy-7 Ketolithocholic Acid

    35. Zinc3914814

    36. Lmst04010150

    37. Akos015855480

    38. Akos016010910

    39. Cs-w019298

    40. Ds-4325

    41. Hy-w018512

    42. 3-hydroxy-7-oxocholan-24-oic Acid #

    43. 7-oxo-3alpha-hydroxycholan-24-oic Acid

    44. Ac-29218

    45. 3alpha--hydroxy-7-oxo-5beta-cholanic Acid

    46. 3i+/--hydroxy-7-oxo-5i(2)-cholanic Acid

    47. H0869

    48. F11720

    49. 3alpha-hydroxy-7-keto-5beta-cholan-24-oic Acid

    50. (3a,5ss)-3-hydroxy-7-oxo-cholan-24-?oic Acid

    51. 7-oxo-3.alpha.-hydroxycholan-24-oic Acid

    52. 3.alpha.-hydroxy-7-oxo-5.beta.-cholic Acid

    53. Q27156201

    54. Ursodeoxycholic Acid Impurity F [ep Impurity]

    55. 3.alpha.-hydroxy-7-oxo-5.beta.-cholanoic Acid

    56. Cholan-24-oic Acid, 3-hydroxy-7-oxo-, (3alpha,5beta)-

    57. 3.alpha.-hydroxy-7-oxo-5.beta.-cholan-24-oic Acid

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 390.6 g/mol
    Molecular Formula C24H38O4
    XLogP34.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass390.27700969 g/mol
    Monoisotopic Mass390.27700969 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity645
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Cholagogues and Choleretics

    Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic). (See all compounds classified as Cholagogues and Choleretics.)