CAS 915038-26-5

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1 Suppliers, 1 End Use APIs, 16 Related Intermediates

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1 End Use APIs
16 Related Intermediates

Chemistry

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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

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 Formula	C₂₆H₄₂O₄
Molecular Weight	418.6 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	418.30830982 g/mol
Monoisotopic Mass	418.30830982 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	689
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	1