HuagongsheHuagongshe Chemistry Print Report · For research reference only
Unii-SC9P3zvq4T
Clinopodiside B · songarosaponin D · β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→4)-β-D-glucopyranosyl-(1→3)]-6-deoxy-
Identifiers & Physical Properties
| CAS No. | 155762-41-7 |
|---|---|
| Molecular formula | C54H88O23 |
| Average molar mass | 1,105.3 g/mol |
| Monoisotopic mass | 1,104.57163905 g/mol |
| SMILES | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC35OCC6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O |
| InChIKey | OSGFJRKJEPQTRB-VQCUNJLYSA-N |
| PubChem CID | 190817 |
Chemical & Physical Properties
| XLogP | -1.2 |
|---|---|
| Topological polar surface area | 366 |
| Hydrogen bond donors | 14 |
| Hydrogen bond acceptors | 23 |
| Rotatable bonds | 12 |
| Heavy atoms | 77 |
| Formal charge | 0 |
| Complexity | 2,120 |
| Density | 1.49±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 12.77±0.70(Predicted) |
| FDA UNII | SC9P3ZVQ4T |