HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(2-(4-Aminophenyl)ethyl)amino-1-(hexaglucosyl)deoxyglucitol
1-(2-(4-Aminophenyl)ethyl)amino-1-(hexaglucosyl)deoxyglucitol · D-Glucitol, O-β-D-glucopyranosyl-(1→3)-O-[O-β-D-glucopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→6)]-O-β-D-glucopyranosyl-(1→6)-1-[[2-(4-aminophenyl)ethyl]amino]-1-deoxy- (9CI)
Identifiers & Physical Properties
| CAS No. | 144210-46-8 |
|---|---|
| Molecular formula | C50H84N2O35 |
| Average molar mass | 1,273.2 g/mol |
| Monoisotopic mass | 1,272.4854624 g/mol |
| SMILES | Nc1ccc(CCNCC(O)C(O)C(O)C(O)COC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)cc1 |
| InChIKey | DYPLLQKTQQXLKA-FHETWLIKSA-N |
| PubChem CID | 3083393 |
Chemical & Physical Properties
| XLogP | -13.3 |
|---|---|
| Topological polar surface area | 614 |
| Hydrogen bond donors | 25 |
| Hydrogen bond acceptors | 37 |
| Rotatable bonds | 27 |
| Heavy atoms | 87 |
| Formal charge | 0 |
| Complexity | 2,000 |
| Boiling point | 1546.6±65.0 °C(Predicted) |
| Density | 1.75±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 12.66±0.70(Predicted) |