Cinobufagin
Representations & DB's id
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| ChEBI: | CHEBI:80805 | |
|---|---|---|
| ChEMBL: | CHEMBL250785 | |
| PubChem: | 11969542 | |
| IUPAC: | [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate | |
| Standard InChI: | InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 | |
| Standard InChI Key: | SCULJPGYOQQXTK-OLRINKBESA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C | |
Molecular propeties
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| AlogP: | 3.8 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 6 | |
| Molecular Weight: | 442.24 | |
| Topological polar surface area: | 85.4 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.769 | |
| Number of carbons: | 26 | |