Molecule ID: 138911115

IUPAC Name: methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a lochnericine.

SMILES: CC[C@@]12CC(C(=O)OC)=C3[NH2+]c4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24

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

InChI: InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.3 Ų
- LogP: 2.5