4'-Demethyldeoxypodophyllotoxin
Representations & DB's id
| ||
| ChEBI: | CHEBI:1729 | |
|---|---|---|
| ChEMBL: | CHEMBL89905 | |
| PubChem: | 160705 | |
| IUPAC: | (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one | |
| Standard InChI: | InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 | |
| Standard InChI Key: | RFDMNXDDRXVJTM-RQUSPXKASA-N | |
| SMILES: | COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 | |
Molecular propeties
| ||
| AlogP: | 2.62 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 384.12 | |
| Topological polar surface area: | 83.4 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.381 | |
| Number of carbons: | 21 | |