3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Chemical Structure Depiction of
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Compound characteristics
| Compound ID: | C119-0083 |
| Compound Name: | 3-[2-(ethylsulfanyl)ethyl] 6-methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate |
| Molecular Weight: | 534.58 |
| Molecular Formula: | C25 H30 N2 O9 S |
| Smiles: | CCSCCOC(C1C(C2=C(CC(C)C(C2=O)C(=O)OC)NC=1C)c1cc(c(c(c1)OC)O)[N+]([O-])=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.429 |
| logD: | -0.405 |
| logSw: | -3.8684 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 122.232 |
| InChI Key: | PDQVVNCQRZRKFZ-UHFFFAOYSA-N |