CAS 4651-67-6

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CHEMISTRY

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BUILDING BLOCK

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1 End Use APIs
16 Related Intermediates

Chemistry

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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

CAS 4651-67-6

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 Formula	C₂₄H₃₈O₄
Molecular Weight	390.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	390.27700969 g/mol
Monoisotopic Mass	390.27700969 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

BUILDING BLOCK

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