Molecule ID: 21677760

IUPAC Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

Description: The molecule is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.

SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314

SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][NH1+1][Branch1][C][C][C][C][C@][Ring1][P][Ring1][=C][Ring1][=Branch2]

InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.2 Ų
- LogP: 1.2