CAS 10538-59-7

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2 End Use APIs
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