Dalian Richon Chem

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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CAS Number

1516887-33-4

End Use API

Obeticholic Acid

About the Company

Dalian Richon Chem. Co., Ltd is a high-tech enterprise professionally involved in research and developmen...

Dalian Richon Chem. Co., Ltd is a high-tech enterprise professionally involved in research and development, manufacturing process and sales service of pharmaceutical intermediates and APIs. It has passed ISO9001:2000 international quality management system certificate. Its business scope includes development and manufacturing of APIs and pharmaceutical intermediates, contract development and manufacturing for domestic and international pharmaceutical companies, technical consultation, service and transfer.

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