Molecule ID: 5311356

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

Description: The molecule is a morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid.

SMILES: CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5

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

InChI: InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 0.8