Molecule ID: 15942893

IUPAC Name: [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate

Description: The molecule is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium.

SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O

SELFIES: [C][C][C@H1][C@@H1][C][C@H1][C@@H1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][C][C@@H1][Branch1][=N][C][Ring1][S][C@H1][Ring1][Branch1][O][C][Branch1][C][C][=O][N][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 53.0 Ų
- LogP: 2.4