Kimia Biosciences

CAS 915038-26-5

Chemistry, 1 End Use API, 16 Related Intermediates

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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

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3alpha-hydroxy-6-ethylidene-7keto-5beta cholanoic acid

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CAS Number

1885104-64-2

End Use API

Obeticholic Acid

About the Company

Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic se...

Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic segments. With a strong emphasis on excellence and advanced technologies, Kimia aims to become a globally recognized company in both APIs and FDFs while upholding clean business practices. Kimia's state-of-the-art facilities at Village Bhondsi, Gurugram enable it to produce a wide range of APIs. Kimia also plans to establish its own facilities for lifestyle segments, adhering to international regulatory standards. Kimia aims to provide the best pharmaceutical products and support to consumers and healthcare professionals.

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