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| IUPAC Name: | methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Description: | 7-O-Acetyl Ursodeoxycholic Acid Methyl Ester is a reactant used in the preparation of bile acids and 3b-Ursodeoxycholic Acid. |
| Molecular Weight: | 448.64 |
| Molecular Formula: | C27H44O5 |
| Canonical SMILES: | CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)OC(=O)C)C |
| InChI: | InChI=1S/C27H44O5/c1-16(6-9-24(30)31-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(29)14-18(26)15-23(25)32-17(2)28/h16,18-23,25,29H,6-15H2,1-5H3/t16-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1 |
| InChI Key: | PMJBQFRZSVOFFB-HGDNJWNYSA-N |
| Melting Point: | 53-61°C |
| Solubility: | Dichloromethane, Methanol |
| Appearance: | Off-White to Pale Yellow Solid |
| Storage: | 4°C, Inert atmosphere |
| References: | Lai, C. et al. J. Lab. Com. Radiopharma., 21, 615 (1984); Goto, J. et al. Chem. Pharmaceut. Bull., 28, 1258 (1980). |
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