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| 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 |
| Description: | 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Methyl Ester (CAS# 10538-59-7) is the methyl ester of Nutriacholic Acid (N925550) which is a derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator. |
| Molecular Weight: | 404.58 |
| Molecular Formula: | C25H40O4 |
| Canonical SMILES: | CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C |
| 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 |
| InChI Key: | FNBYYFMYNRYPPC-YLOOLPOOSA-N |
| Appearance: | White powder |
| LogP: | 4.77450 |
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