Molecule ID: 70678801

IUPAC Name: [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate

Description: The molecule is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine A.

SMILES: CC(=O)O[C@@H]1[C@@H]2c3cccc4c3C(=C[NH2+]4)C[C@H]2N(C)C[C@@H]1C

SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH2+1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][C@@H1][Ring1][P][C]

InChI: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 2.8