Molecule ID: 5311304

IUPAC Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

Description: The molecule is an organic heteropentacyclic compound. It has a role as a mu-opioid receptor antagonist and an opioid analgesic. It derives from a hydride of a morphinan.

SMILES: Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314

SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][Ring1][=N]

InChI: InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 73.2 Ų
- LogP: 0.2