Molecule ID: 145704775

IUPAC Name: methyl (1R,12S,17S)-16-ethyl-8-aza-12-azoniapentacyclo[10.5.2.01,9.02,7.012,17]nonadeca-2,4,6,9,15-pentaene-10-carboxylate

Description: The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion.

SMILES: CCC1=CCC[N@+]23CC[C@]4(C(=C(C(=[OH+])OC)C2)[N-]c2ccccc24)[C@H]13

SELFIES: [C][C][C][=C][C][C][N@+1][C][C][C@][Branch2][Ring1][O][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=OH1+1][O][C][C][Ring1][O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]

InChI: InChI=1S/C21H24N2O2/c1-3-14-7-6-11-23-12-10-21(19(14)23)16-8-4-5-9-17(16)22-18(21)15(13-23)20(24)25-2/h4-5,7-9,19H,3,6,10-13H2,1-2H3/p+1/t19-,21-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 38.3 Ų
- LogP: 2.5