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    Chemistry

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    Also known as: 2955-27-3, 7-epicholic acid, 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oic acid, Mlp1t05rbx, (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid, Chebi:81240
    Molecular Formula
    C24H40O5
    Molecular Weight
    408.6  g/mol
    InChI Key
    BHQCQFFYRZLCQQ-UTLSPDKDSA-N
    FDA UNII
    MLP1T05RBX
    CAS 2955-27-3
    1 2D Structure

    CAS 2955-27-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    2.1.2 InChI
    InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
    2.1.3 InChI Key
    BHQCQFFYRZLCQQ-UTLSPDKDSA-N
    2.1.4 Canonical SMILES
    CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    MLP1T05RBX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3 Alpha,7 Beta,12 Alpha-trihydroxy-5 Beta-cholan-24-oic Acid

    2. 7-epicholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 2955-27-3

    2. 7-epicholic Acid

    3. 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oic Acid

    4. Mlp1t05rbx

    5. (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic Acid

    6. Chebi:81240

    7. Cholan-24-oic Acid, 3,7,12-trihydroxy-, (3alpha,5beta,7beta,12alpha)-

    8. 7-epicholate

    9. 3alpha,7beta,12alpha-trihydroxy-5beta-cholanic Acid

    10. (3alpha,5beta,7beta,12alpha)-3,7,12-trihydroxycholan-24-oic Acid

    11. Unii-mlp1t05rbx

    12. 7beta-hydroxyisocholic Acid

    13. Schembl288612

    14. 3a,7b,12a-trihydroxycholanate

    15. Chembl1254416

    16. Dtxsid301018756

    17. 3a,7b,12a-trihydroxycholanic Acid

    18. 4-[(5s,7s,8s,10s,13r,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic Acid

    19. 3a,7b,12a-trihydroxy-5b-cholanate

    20. Lmst04010088

    21. Mfcd25563269

    22. Zinc40164313

    23. 3a,7b,12a-trihydroxy-5b-cholanoate

    24. Ursocholic Acid [ep Impurity]

    25. Akos037646653

    26. 3a,7b,12a-trihydroxy-5b-cholanic Acid

    27. 3a,7b,12a-trihydroxy-5b-cholanoic Acid

    28. As-70048

    29. 3a,7b,12a-trihydroxy-5b-cholan-24-oate

    30. Hy-113212

    31. Cs-0059325

    32. 3a,7b,12a-trihydroxy-5b-cholan-24-oic Acid

    33. C17644

    34. V10235

    35. A820339

    36. J-017562

    37. 3alpha,7beta,12alpha-trihydroxy-5beta-cholanoic Acid

    38. Q27155182

    39. Ursodeoxycholic Acid Impurity D [ep Impurity]

    40. 3alpha, 7beta, 12alpha-trihydroxy-5beta-cholanoic Acid

    41. 3.alpha.,7.beta.,12.alpha.-trihydroxy-5 Beta-cholan-24-oic Acid

    42. 3.alpha.,7.beta.,12.alpha.-trihydroxy-5.beta.-cholanic Acid

    43. (4r)-4-[(1r,3as,3br,4s,5as,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentanoic Acid

    44. (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic Acid

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 408.6 g/mol
    Molecular Formula C24H40O5
    XLogP33.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass408.28757437 g/mol
    Monoisotopic Mass408.28757437 g/mol
    Topological Polar Surface Area98 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity637
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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