Molecule ID: 138911116

IUPAC Name: methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-hydroxyethyl]-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 hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a hoerhammericine.

SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](C)O)(C1)[C@H]23

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

InChI: InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 75.5 Ų
- LogP: 1.4