Molecule ID: 135397962

IUPAC Name: methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine.

SMILES: C/C=C1/CN2CCC3=C([NH2+]c4ccccc43)[C@@](CO)(C(=O)OC)[C@H]1CC2

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

InChI: InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 1.8