Digoxigenin
Representations & DB's id
| ||
| ChEBI: | CHEBI:42098 | |
|---|---|---|
| ChEMBL: | CHEMBL1153 | |
| PubChem: | 15478 | |
| IUPAC: | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-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)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 | |
| Standard InChI Key: | SHIBSTMRCDJXLN-KCZCNTNESA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)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 | |