Bufalin
Representations & DB's id
| ||
| ChEBI: | CHEBI:517248 | |
|---|---|---|
| ChEMBL: | CHEMBL399680 | |
| PubChem: | 9547215 | |
| IUPAC: | 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one | |
| Standard InChI: | InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 | |
| Standard InChI Key: | QEEBRPGZBVVINN-BMPKRDENSA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C | |
Molecular propeties
| ||
| AlogP: | 4.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 386.25 | |
| Topological polar surface area: | 66.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.792 | |
| Number of carbons: | 24 | |