HuagongsheHuagongshe Chemistry Print Report · For research reference only
Quinonyl-mdp-66
quinonyl-MDP-66 · D-α-Glutamine, N-[N-acetyl-6-O-[10-(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-1-oxodecyl]muramoyl]-L-valyl-, methyl ester (9CI)
Identifiers & Physical Properties
| CAS No. | 72921-52-9 |
|---|---|
| Molecular formula | C41H64N4O16 |
| Average molar mass | 869 g/mol |
| Monoisotopic mass | 868.43173197 g/mol |
| SMILES | COC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](COC(=O)CCCCCCCCCC2=C(C)C(=O)C(OC)=C(OC)C2=O)O[C@H](O)[C@@H]1NC(C)=O)C(C)C |
| InChIKey | CWERSTOLSLTDNS-NICFXMIKSA-N |
| PubChem CID | 166350 |
| DTXSID | DTXSID60993702 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 295 |
| Hydrogen bond donors | 6 |
| Hydrogen bond acceptors | 16 |
| Rotatable bonds | 28 |
| Heavy atoms | 61 |
| Formal charge | 0 |
| Complexity | 1,640 |
| Boiling point | 1139.180±65.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.263±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 12.918±0.20(predicted) |