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    Glycoursodeoxycholic acid

    ANALYTICAL

    PharmaCompass
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    2D Structure
    Also known as: Ursodeoxycholylglycine, 64480-66-6, Glycoursodeoxycholate, Gudca, Glycylursodeoxycholic acid, Glycine ursodeoxycholic acid
    Molecular Formula
    C26H43NO5
    Molecular Weight
    449.6  g/mol
    InChI Key
    GHCZAUBVMUEKKP-XROMFQGDSA-N
    FDA UNII
    PF1G5J2X2A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
    2.1.2 InChI
    InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
    2.1.3 InChI Key
    GHCZAUBVMUEKKP-XROMFQGDSA-N
    2.1.4 Canonical SMILES
    CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    PF1G5J2X2A
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Glycine Ursodeoxycholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Ursodeoxycholylglycine

    2. 64480-66-6

    3. Glycoursodeoxycholate

    4. Gudca

    5. Glycylursodeoxycholic Acid

    6. Glycine Ursodeoxycholic Acid

    7. Pf1g5j2x2a

    8. Chembl409348

    9. Chebi:89929

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

    11. N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-glycine

    12. N-[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]glycine

    13. Unii-pf1g5j2x2a

    14. Ccris 9498

    15. Glycylursodeoxycholate

    16. Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-

    17. Schembl231609

    18. 3.alpha.,7.beta.-dihydroxy-5.beta.-cholanoylglycine

    19. Gtpl4715

    20. Dtxsid20862344

    21. Glycine, N-((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)-

    22. Amy40653

    23. Hy-n1424

    24. N-(3.alpha.,7.beta.-dihydroxy-5.beta.-cholan-24-oyl)glycine

    25. 3a,7b-dihydroxy-5b-cholanoylglycine

    26. Bdbm50375586

    27. Lmst05030016

    28. Mfcd00137427

    29. S6146

    30. Zinc13542524

    31. Ursodeoxycholylglycine, (+)-

    32. Akos027250703

    33. Cs-6300

    34. As-58487

    35. Glycoursodeoxycholic Acid, >=96.0% (tlc)

    36. 3alpha,7beta-dihydroxy-5beta-cholanoylglycine

    37. 3alpha,7beta-dihydroxy-5beta-cholanoyl Glycine

    38. D78413

    39. N-(3a,7b-dihydroxy-5b-cholan-24-oyl)glycine

    40. A867877

    41. Q27077819

    42. N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)glycine

    43. N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]glycine

    44. Glycine, N-((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)-

    45. N-((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)glycine

    2.4 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 449.6 g/mol
    Molecular Formula C26H43NO5
    XLogP34.3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass449.31412347 g/mol
    Monoisotopic Mass449.31412347 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity727
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1