rel-(9aR,12aS)-1-benzoyl-5-(ethanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-benzoyl-5-(ethanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-benzoyl-5-(ethanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0718 |
| Compound Name: | rel-(9aR,12aS)-1-benzoyl-5-(ethanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 407.53 |
| Molecular Formula: | C20 H29 N3 O4 S |
| Smiles: | CCS(N1CCCN(C(c2ccccc2)=O)[C@H]2CCC[C@H]2C(NCC1)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.8534 |
| logD: | 0.8534 |
| logSw: | -2.3905 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.559 |
| InChI Key: | MMRFRVOXNCDAPK-ZWKOTPCHSA-N |