Gitoxigenin
Representations & DB's id
| ||
| ChEBI: | CHEBI:38105 | |
|---|---|---|
| ChEMBL: | CHEMBL464658 | |
| PubChem: | 348482 | |
| IUPAC: | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one | |
| Standard InChI: | InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 | |
| Standard InChI Key: | PVAMXWLZJKTXFW-VQMOFDJESA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C | |
Molecular propeties
| ||
| AlogP: | 2.58 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 390.24 | |
| Topological polar surface area: | 87 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.826 | |
| Number of carbons: | 23 | |