rel-(9aR,13aS)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
Chemical Structure Depiction of
rel-(9aR,13aS)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
rel-(9aR,13aS)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
Compound characteristics
| Compound ID: | S775-0261 |
| Compound Name: | rel-(9aR,13aS)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one |
| Molecular Weight: | 422.54 |
| Molecular Formula: | C21 H30 N2 O5 S |
| Smiles: | C1CCCN([C@H]2CCCC[C@H]2C(NCC1)=O)S(c1ccc2c(c1)OCCO2)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0292 |
| logD: | 2.0292 |
| logSw: | -2.7379 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.171 |
| InChI Key: | HWUBBFWEOMBGJM-MSOLQXFVSA-N |