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| IUPAC Name: | methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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: | Methyl Allocholate is an intermediate in the synthesis of Allocholic Acid (A545000), a steroid bile acid found in animals. |
| Molecular Weight: | 422.6 |
| Molecular Formula: | C25H42O5 |
| Canonical SMILES: | CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| InChI: | InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1 |
| InChI Key: | DLYVTEULDNMQAR-ALWRDVSSSA-N |
| Solubility: | DCM, Methanol |
| Appearance: | White Solid |
| References: | Ilda, T., et al. Chem. Pharma. Bull., 41, 763 (1993); Iida, T., et al. Synthesis., 12, 998 (1986). |
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