Sodium Glycodeoxycholate

Synopsis, Chemistry

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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

Sodium Glycodeoxycholate

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 Formula	C₂₆H₄₂NNaO₅
Molecular Weight	471.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	471.29606772 g/mol
Monoisotopic Mass	471.29606772 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	734
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2