rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-(ethanesulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-(ethanesulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-(ethanesulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-0247 |
| Compound Name: | rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-1-(ethanesulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 461.62 |
| Molecular Formula: | C24 H35 N3 O4 S |
| Smiles: | CCS(N1CCCCCCNC([C@@H]2C[C@H](C[C@H]12)C(N1CCc2ccccc2C1)=O)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.3618 |
| logD: | 2.3618 |
| logSw: | -2.9586 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.19 |
| InChI Key: | HLKVVHGFCVTDHF-VSKRKVRLSA-N |