Molecule ID: 443415

IUPAC Name: [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-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 indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. It is an acetate ester, a hemiaminal, a bridged compound, an organonitrogen heterocyclic compound, a secondary alcohol, a tertiary amino compound, a secondary amino compound, an organic heteropolycyclic compound and an indole alkaloid. It derives from a norajmaline. It is a conjugate base of a 17-O-acetylnorajmaline(1+).

SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[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][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@@H1][Branch1][=N][C][Ring1][#C][C@H1][Ring1][Branch1][O][C][Branch1][C][C][=O][N][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 2.2