Molecule ID: 227613

IUPAC Name: 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

Description: The molecule is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.

SMILES: CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32

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

InChI: InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 32.8 Ų
- LogP: 3.4