rel-(5xi,10xi)-20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate
Chemical Structure Depiction of
rel-(5xi,10xi)-20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate
rel-(5xi,10xi)-20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate
Compound characteristics
| Compound ID: | N037-0028 |
| Compound Name: | rel-(5xi,10xi)-20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate |
| Molecular Weight: | 665.62 |
| Molecular Formula: | C32 H44 N2 O8 |
| Salt: | HBr |
| Smiles: | CCN1C[C@@]2(CC[C@@H]([C@@]34C5C[C@@H]6[C@H](C[C@]([C@@H](CC23)[C@@H]14)([C@]5([C@H]6OC)O)O)OC)OC)OC(c1ccccc1NC(C)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.1422 |
| logD: | 1.0814 |
| logSw: | -2.7988 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 95.871 |
| InChI Key: | NWBWCXBPKTTZNQ-AOZHXGLUSA-N |