HuagongsheHuagongshe Chemistry Print Report · For research reference only
Songarosaponin B
songarosaponin B · (4R)-3β-[2-O-(β-D-Glucopyranosyl)-3-O-[4-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]-β-D-fucopyranosyloxy]olean-11-ene-13,23,28-triol
Identifiers & Physical Properties
| CAS No. | 141544-47-0 |
|---|---|
| Molecular formula | C54H90O22 |
| Average molar mass | 1,091.3 g/mol |
| Monoisotopic mass | 1,090.59237449 g/mol |
| SMILES | CC1OC(OC2C(CO)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6(C)C5C=CC5(O)C7CC(C)(C)CCC7(CO)CCC56C)C4(C)CO)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O |
| InChIKey | UIZSXQJIIRBFOA-UHFFFAOYSA-N |
| PubChem CID | 3083340 |
Chemical & Physical Properties
| XLogP | -0.7 |
|---|---|
| Topological polar surface area | 357 |
| Hydrogen bond donors | 14 |
| Hydrogen bond acceptors | 22 |
| Rotatable bonds | 12 |
| Heavy atoms | 76 |
| Formal charge | 0 |
| Complexity | 2,050 |
| Density | 1.451±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 12.765±0.70(predicted) |