CAS 2955-27-3

Chemistry

Chemistry

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

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 Formula	C₂₄H₄₀O₅
Molecular Weight	408.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	408.28757437 g/mol
Monoisotopic Mass	408.28757437 g/mol
Topological Polar Surface Area	98 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	637
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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