Molecule ID: 70678782

IUPAC Name: [(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-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 C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C.

SMILES: C=CC(C)(C)C1=C2C[C@@H]3[C@@H](c4cccc(c42)[NH2+]1)[C@@H](OC(C)=O)[C@@H](C)CN3C

SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][C@@H1][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][NH2+1][Ring1][N][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][N][Ring2][Ring1][C][C]

InChI: InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 4.7