Molecule ID: 56927765

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

Description: The molecule is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.

SMILES: CC(=O)O[C@@H]1C2[C@H]3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3C=O

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

InChI: InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 59.0 Ų
- LogP: 1.6