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CAS 10538-59-7
PharmaCompass
CAS 10538-59-7
Also known as: 7-ketolithocholic methyl ester, 10538-59-7, Ak319409, Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3a,5b)-, (r)-methyl 4-((3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoate, Schembl2293490
Molecular Formula
C25H40O4
Molecular Weight
404.591  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. 7-ketolithocholic Methyl Ester

2. 10538-59-7

3. Ak319409

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

5. (r)-methyl 4-((3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoate

6. Schembl2293490

7. Molport-042-579-512

8. Mfcd00271395

9. Zinc34035937

10. Akos026750739

11. As-10724

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

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

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

15. 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic Acid Methyl Ester

16. 3alpha-hydroxy-7-keto-5beta-cholan-24-oic Acid Methyl Ester

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 404.591 g/mol
Molecular Formula C25H40O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass404.293 g/mol
Monoisotopic Mass404.293 g/mol
Topological Polar Surface Area63.6 A^2
Heavy Atom Count29
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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