Digitoxigenin
Representations & DB's id
| ||
| ChEBI: | CHEBI:42219 | |
|---|---|---|
| ChEMBL: | CHEMBL1453 | |
| PubChem: | 4369270 | |
| IUPAC: | 3-[(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]-2H-furan-5-one | |
| Standard InChI: | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 | |
| Standard InChI Key: | XZTUSOXSLKTKJQ-CESUGQOBSA-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]2C1=CC(=O)OC1)C)C | |
Molecular propeties
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| AlogP: | 3.6 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 374.25 | |
| Topological polar surface area: | 66.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.826 | |
| Number of carbons: | 23 | |