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    Sodium Glycodeoxycholate

    PharmaCompass
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    2D Structure
    Also known as: 16409-34-0, Glycodeoxycholic acid sodium salt, 6w76v75mt1, Glycodeoxycholic acid, sodium salt, Sodium n-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)aminoacetate, Sodium glycyldeoxycholate
    Molecular Formula
    C26H42NNaO5
    Molecular Weight
    471.6  g/mol
    InChI Key
    VMSNAUAEKXEYGP-YEUHZSMFSA-M
    FDA UNII
    6W76V75MT1
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]acetate
    2.1.2 InChI
    InChI=1S/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
    2.1.3 InChI Key
    VMSNAUAEKXEYGP-YEUHZSMFSA-M
    2.1.4 Canonical SMILES
    CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    6W76V75MT1
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 16409-34-0

    2. Glycodeoxycholic Acid Sodium Salt

    3. 6w76v75mt1

    4. Glycodeoxycholic Acid, Sodium Salt

    5. Sodium N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)aminoacetate

    6. Sodium Glycyldeoxycholate

    7. Glycodeoxycholate Sodium

    8. Glycodeoxycholate (sodium)

    9. Unii-6w76v75mt1

    10. Einecs 240-455-4

    11. Mfcd00036742

    12. Glycodeoxycholic Acid Sodium

    13. Chebi:87819

    14. Ex-a3817

    15. Hy-n1427

    16. Sodium N-(3,12-dihydroxy-24-oxocholan-24-yl)glycinate

    17. Akos024386292

    18. As-73534

    19. J286.892j

    20. Cs-0016856

    21. D78059

    22. G-5430

    23. Q27159959

    24. 5beta-cholanic Acid-3alpha,12alpha-diol N-(carboxymethyl)-amide

    25. Sodium N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycinate

    26. Sodium [(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetate

    27. Glycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-, Monosodium Salt

    28. Glycine, N-(3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oyl)-, Monosodium Salt

    29. N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)aminoacetate

    30. N-(2-oxo-2-(sodiooxy)ethyl)-3.alpha.,12.alpha.-dihydroxy-5.beta.-cholane-24-amide

    31. N-(3.alpha.,12.alpha.-dihydroxy-24-oxo-5.beta.-cholan-24-yl)glycine Sodium Salt

    32. (3.alpha.,12.alpha.-dihydroxy-24-oxo-5.beta.-cholan-24-ylamino)acetic Acid Sodium Salt

    33. 2-((4r)-4-((1s,2s,11s,16s,5r,7r,10r,14r,15r)-5,16-dihydroxy-2,15-dimethyltetra Cyclo(8.7.0.0(2,7).0(11,15))heptadec-14-yl)pentanoylamino)acetic Acid, Sodium Salt

    34. 3.alpha.,12.alpha.-dihydroxy-24-(((sodiooxycarbonyl)methyl)amino)-5.beta.-cholan-24-one

    35. Glycine, N-((3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl)-, Monosodium Salt

    36. Glycine, N-((3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl)-, Sodium Salt (1:1)

    37. Glycine, N-[(3??,5??,12??)-3,12-dihydroxy-24-oxocholan-24-yl]-, Sodium Salt (1:1)

    38. Sodium (((3.alpha.,5.beta.,12.alpha.,20r)-3,12-dihydroxy-24-oxocholan-24-yl)amino)acetate

    39. Sodium 2-(((4r)-4-((3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-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)acetate

    40. Sodium 2-[(4r)-4-[(1r,3as,3br,5ar,7r,9as,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentanamido]acetate

    41. Sodium;2-[[(4r)-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-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]acetate

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 471.6 g/mol
    Molecular Formula C26H42NNaO5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass471.29606772 g/mol
    Monoisotopic Mass471.29606772 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity734
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2