Molecule ID: 138911117

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

SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](C)OC(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][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][=Branch2][C@H1][Ring1][=C][Ring1][P]

InChI: InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/p+1/t12-,17+,19+,21-,22+,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 81.6 Ų
- LogP: 2.0