rel-(9aR,12aS)-1-acetyl-5-(2,4-dimethylbenzoyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-acetyl-5-(2,4-dimethylbenzoyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-acetyl-5-(2,4-dimethylbenzoyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0047 |
| Compound Name: | rel-(9aR,12aS)-1-acetyl-5-(2,4-dimethylbenzoyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 385.51 |
| Molecular Formula: | C22 H31 N3 O3 |
| Smiles: | CC(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)C(c1ccc(C)cc1C)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4101 |
| logD: | 1.4101 |
| logSw: | -2.4026 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 59.07 |
| InChI Key: | FJEKALGDIYFNPE-UXHICEINSA-N |