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| IUPAC Name: | (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]pentanoic acid |
| Description: | 7-ketolithocholic acid is a derivative of Lithocholic Acid, a cholic acid derivative as TGR5 modulator. |
| Molecular Weight: | 390.56 |
| Molecular Formula: | C24H38O4 |
| Canonical SMILES: | CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C |
| InChI: | InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 |
| InChI Key: | DXOCDBGWDZAYRQ-AURDAFMXSA-N |
| Boiling Point: | 545.9 °C at 760 mmHg |
| Melting Point: | 198-200 °C |
| Purity: | > 99 % |
| Density: | 1.124 g/cm3 |
| Solubility: | Soluble in Dioxane (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Appearance: | White to off-white solid |
| Shelf Life: | 1 Year |
| Storage: | Store at -20 °C |
| MDL: | MFCD00271393 |
| LogP: | 4.68610 |
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(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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