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Also known as: 915038-26-5, 5q3ee9pb98, (3alpha,5beta,6alpha)-6-ethyl-3-hydroxy-7-oxocholan-24-oic acid, (4r)-4-[(3r,5s,6r,8s,9s,10s,13r,14s,17r)-6-ethyl-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, (3, A,5
Molecular Formula
C26H42O4
Molecular Weight
418.6  g/mol
InChI Key
LHSZAKRHUYJKIU-CNFLPKCYSA-N
FDA UNII
5Q3EE9PB98

CAS 915038-26-5
1 2D Structure

CAS 915038-26-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-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/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23,27H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,25-,26-/m1/s1
2.1.3 InChI Key
LHSZAKRHUYJKIU-CNFLPKCYSA-N
2.1.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)O)C)C)O
2.1.5 Isomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
2.2 Other Identifiers
2.2.1 UNII
5Q3EE9PB98
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 915038-26-5

2. 5q3ee9pb98

3. (3alpha,5beta,6alpha)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

4. (4r)-4-[(3r,5s,6r,8s,9s,10s,13r,14s,17r)-6-ethyl-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

5. (3

6. A,5

7. A,6

8. A)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

9. 3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholan-24-oic Acid

10. Unii-5q3ee9pb98

11. Schembl1634330

12. Amy4189

13. Zinc139283596

14. Ac-29221

15. 3

16. A-hydroxy-6

17. A-ethyl-7-oxo-5

18. A-cholanoic Acid

19. A854864

20. 3a-hydroxy-6-ethyl-7-keto-5ss-cholan-24-oic Acid

21. 3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholanic Acid

22. 3i+/--hydroxy-6-ethyl-7-keto-5i(2)-cholan-24-oic Acid

23. 6alpha-ethyl-3alpha-hydroxy-7-keto-5beta-cholan-24-oic Acid

24. 3.alpha.-hydroxy-6.alpha.-ethyl-7-keto-5.beta.-cholan-24-oic Acid

25. 3.alpha.-hydroxy-6.alpha.-ethyl-7-keto-5.beta.-cholanic Acid

26. 6.alpha.-ethyl-3.alpha.-hydroxy-7-keto-5.beta.-cholan-24-oic Acid

27. Cholan-24-oic Acid, 6-ethyl-3-hydroxy-7-oxo-, (3alpha,5beta,6alpha)-

28. (3.alpha.,5.beta.,6.alpha.)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

29. Cholan-24-oic Acid, 6-ethyl-3-hydroxy-7-oxo-, (3.alpha.,5.beta.,6.alpha.)-

30. (r)-4-((3r,5s,6r,8s,9s,10s,13r,14s,17r)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-hexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid;(3alpha,5beta,6alpha)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

2.4 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 418.6 g/mol
Molecular Formula C26H42O4
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass418.30830982 g/mol
Monoisotopic Mass418.30830982 g/mol
Topological Polar Surface Area74.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity689
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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