Molecule ID: 135397928

IUPAC Name: methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-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 O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of an O-acetyl-15alpha-stemmadenine.

SMILES: C/C=C1/CN2CCC3=C([NH2+]c4ccccc43)[C@@](COC(C)=O)(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][Branch2][C][O][C][Branch1][C][C][=O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 2.4