HuagongsheHuagongshe Chemistry Print Report · For research reference only
Duocarmycin MA
Seco-Duocarmycin MA · Carbamic acid, N-[4-[[[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-6-yl]amino]carbonyl]phenyl]-, 1,1-dimethylethyl ester
Identifiers & Physical Properties
| CAS No. | 1613286-57-9 |
|---|---|
| Molecular formula | C34H31ClN4O5 |
| Average molar mass | 611.1 g/mol |
| Monoisotopic mass | 610.1982978 g/mol |
| SMILES | CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)[nH]c3c2)cc1 |
| InChIKey | MZXQBIDDBQCHFP-OAQYLSRUSA-N |
| PubChem CID | 129896986 |
| ChEMBL | CHEMBL5564686 |
Chemical & Physical Properties
| XLogP | 6.1 |
|---|---|
| Topological polar surface area | 124 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 7 |
| Heavy atoms | 44 |
| Formal charge | 0 |
| Complexity | 1,060 |
| Boiling point | 763.7±60.0 °C(Predicted) |
| Density | 1.414±0.06 g/cm3(Predicted) |
| Storage conditions | Store at -20°C |
| Solubility | Soluble in DMSO |
| pKa (acidity coefficient) | 9.47±0.40(Predicted) |
Applications & Uses
Uses
Duocarmycin MA, is an anticancer agent.