CAS 10538-59-7

Chemistry, 2 End Use API, 15 Related Intermediates

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Also known as: 10538-59-7, 7-ketolithocholic methyl ester, Nutriacholic acid methyl ester, Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3a,5b)-, Methyl (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]pentanoate, 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester

Molecular Formula

C₂₅H₄₀O₄

Molecular Weight

404.6 g/mol

InChI Key

FNBYYFMYNRYPPC-YLOOLPOOSA-N

1 2D Structure

CAS 10538-59-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (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]pentanoate

2.1.2 InChI

InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1

2.1.3 InChI Key

FNBYYFMYNRYPPC-YLOOLPOOSA-N

2.1.4 Canonical SMILES

CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C

2.1.5 Isomeric SMILES

C[C@H](CCC(=O)OC)[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 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 10538-59-7

2. 7-ketolithocholic Methyl Ester

3. Nutriacholic Acid Methyl Ester

4. Cholan-24-oic Acid, 3-hydroxy-7-oxo-, Methyl Ester, (3a,5b)-

5. Methyl (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]pentanoate

6. 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic Acid Methyl Ester

7. Mfcd00271395

8. Methyl 7-ketolithocholate

9. Schembl2293490

10. 7-oxolithocholic Acid Methyl Ester

11. Dtxsid101258388

12. 24-o-methyl-7-oxolithocholic Acid

13. Zinc34035937

14. Akos026750739

15. Ac-29219

16. As-10724

17. Cs-0158187

18. Methyl 3alpha-hydroxy-7-keto-5beta-cholanate

19. Methyl 3alpha-hydroxy-7-keto-5beta-cholanoate

20. Methyl-3alpha-hydroxy-7-oxo-5beta-cholanoate

21. A857070

22. Methyl (3alpha,5beta)-3-hydroxy-7-oxocholan-24-oate

23. 3alpha-hydroxy-7-keto-5beta-cholan-24-oic Acid Methyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₀O₄
Molecular Weight	404.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	404.29265975 g/mol
Monoisotopic Mass	404.29265975 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	659
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

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Obeticholic Acid

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CAS Number

10538-59-7

Intermediate Name

Methyl 7-keto-3alpha-hydroxy-5beta-...

About the Company

Jinan Xinke Pharmaceutical Science and Technology Co., Ltd. (XKPHARM) is an innovation driven company, he...

Jinan Xinke Pharmaceutical Science and Technology Co., Ltd. (XKPHARM) is an innovation driven company, headquartered in Jinan city, Shandong province, China and focus on the researching, manufacturing and marketing of high value added APIs and their intermediates. XKPHARM has set up a modern R&D center in High-Tech Industrial Development Zone of Jinan city, which covers over 1000 square meters and owns a professional team. Our R&D center specialized in research and development of cutting-edge information and technology, thus providing a platform for the company's sustainably developing market competition.

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CAS Number

10538-59-7

Intermediate Name

7-ketolithocholic Methyl ester

About the Company

Waterstone is an international pharmaceutical company with its main operations in China. The company is ...

Waterstone is an international pharmaceutical company with its main operations in China. The company is focused in discovery, development and commercialization of innovative drugs for the treatment of liver and gastrointestinal diseases. With venture capital investments from internationally well-known firms such as BAR Capital, CID Group, Orbimed, and Acorn Camps, the company has established fully integrated capabilities from R&D, API & Finished Drug Product manufacturing to sales/marketing. The company has a strong management team with cross-border experience and advisors with expertise in drug discovery, regulatory, and GMP manufacturing. On top of the forty marked drugs in China, the company has also built a rich pipeline including Drug Master Files with U.S. FDA , candidates in phase II/III clinical tries with cFDA, and several novel preclinical stage antiviral and oncology candidates

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