HuagongsheHuagongshe Chemistry Print Report · For research reference only
Berchemolide
berchemolide
Identifiers & Physical Properties
| CAS No. | 142569-83-3 |
|---|---|
| Molecular formula | C28H34O16 |
| Average molar mass | 626.6 g/mol |
| Monoisotopic mass | 626.18468499 g/mol |
| SMILES | COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2)[C@@H](O)[C@H](O)[C@H]1O |
| InChIKey | PHSXNKUCYFWOAY-OKNYKLPDSA-N |
| PubChem CID | 3083363 |
| DTXSID | DTXSID10162087 |
Chemical & Physical Properties
| XLogP | -0.9 |
|---|---|
| Topological polar surface area | 251 |
| Hydrogen bond donors | 8 |
| Hydrogen bond acceptors | 16 |
| Rotatable bonds | 11 |
| Heavy atoms | 44 |
| Formal charge | 0 |
| Complexity | 953 |
| Boiling point | 959.331±65.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.499±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 12.444±0.70(predicted) |