Molecule ID: 170780

IUPAC Name: methyl (15S,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate

Description: The molecule is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine.

SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5ccccc5[nH+]c-4c3C[C@H]12

SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][C][C@@H1][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][=C][Ring1][=N][C][C@H1][Ring2][Ring1][=Branch1][Ring1][P]

InChI: InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.2 Ų
- LogP: 3.1