rel-(9aR,13aR)-12-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1-[(pyridin-4-yl)methyl]tetradecahydro-9H-pyrido[3,4-b][1,5]diazacycloundecin-9-one
Chemical Structure Depiction of
rel-(9aR,13aR)-12-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1-[(pyridin-4-yl)methyl]tetradecahydro-9H-pyrido[3,4-b][1,5]diazacycloundecin-9-one
rel-(9aR,13aR)-12-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1-[(pyridin-4-yl)methyl]tetradecahydro-9H-pyrido[3,4-b][1,5]diazacycloundecin-9-one
Compound characteristics
| Compound ID: | S792-0261 |
| Compound Name: | rel-(9aR,13aR)-12-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1-[(pyridin-4-yl)methyl]tetradecahydro-9H-pyrido[3,4-b][1,5]diazacycloundecin-9-one |
| Molecular Weight: | 514.64 |
| Molecular Formula: | C26 H34 N4 O5 S |
| Smiles: | C1CCCN(Cc2ccncc2)[C@@H]2CN(CC[C@@H]2C(NCC1)=O)S(c1ccc2c(c1)OCCO2)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.0276 |
| logD: | 1.0032 |
| logSw: | -2.345 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.462 |
| InChI Key: | RXWWMAAUHHWKCY-GOTSBHOMSA-N |