Ursodiol
Representations & DB's id
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| ChEBI: | CHEBI:9907 | |
|---|---|---|
| ChEMBL: | CHEMBL1551 | |
| PubChem: | 31401 | |
| IUPAC: | (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | |
| Standard InChI: | InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 | |
| Standard InChI Key: | RUDATBOHQWOJDD-UZVSRGJWSA-N | |
| SMILES: | O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C | |
Molecular propeties
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| AlogP: | 4.48 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 4 | |
| Molecular Weight: | 392.29 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.958 | |
| Number of carbons: | 24 | |