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| IUPAC Name: | (3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Description: | An impurity of BAR-501 which is a selective GPBAR1 agonist devoid of any FXR agonistic activity. |
| Molecular Weight: | 406.64 |
| Molecular Formula: | C26H46O3 |
| Canonical SMILES: | CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCCO)C)C)O |
| InChI: | InChI=1S/C26H46O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h16-24,27-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25-,26-/m1/s1 |
| InChI Key: | DQBAHTQWQZRMFH-GRVUFFLBSA-N |
| Boiling Point: | 527.6±25.0 ℃ | Condition: Press: 760 Torr |
| Density: | 1.047±0.06 g/cm3 |
| Appearance: | Solid powder |
| Storage: | Store in a cool and dry place and at 0 - 4 ℃ for short term (days to weeks) or -42 ℃ for long term (months to years). |
| LogP: | 5.02170 |
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