Molecule ID: 11953964

IUPAC Name: [(1R,9R,10S,12R,13E,14R,16S,18R)-13-ethylidene-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 selective hydrogenation of the 1,2-position of vomilenine. It is an indole alkaloid and a hemiaminal. It derives from a vomilenine.

SMILES: C/C=C1/[C@@H](O)N2[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O

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

InChI: InChI=1S/C21H24N2O3/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/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 2.0