HuagongsheHuagongshe Chemistry Print Report · For research reference only
Esculentoside G
esculentoside G · Oleana-9(11),12-diene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 28-β-D-glucopyranosyl 29-methyl ester, (2β,3β,4α,20β)-
Identifiers & Physical Properties
| CAS No. | 143381-60-6 |
|---|---|
| Molecular formula | C48H74O21 |
| Average molar mass | 987.1 g/mol |
| Monoisotopic mass | 986.47225936 g/mol |
| SMILES | COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CC=C4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 |
| InChIKey | DDDHUKSRQZZNCR-UHFFFAOYSA-N |
| PubChem CID | 3083377 |
| DTXSID | DTXSID70931852 |
Chemical & Physical Properties
| XLogP | -1.3 |
|---|---|
| Topological polar surface area | 342 |
| Hydrogen bond donors | 12 |
| Hydrogen bond acceptors | 21 |
| Rotatable bonds | 12 |
| Heavy atoms | 69 |
| Formal charge | 0 |
| Complexity | 1,990 |
| Boiling point | 1056.5±65.0 °C(Predicted) |
| Density | 1.50±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 12.52±0.70(Predicted) |