Molecule ID: 5284371

IUPAC Name: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

Description: The molecule is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, an antitussive, an opioid receptor agonist, a prodrug, a xenobiotic, an environmental contaminant and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid. It derives from a morphine. It is a conjugate base of a codeine(1+).

SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341

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

InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 41.9 Ų
- LogP: 1.1