Molecule ID: 441080

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

Description: The molecule is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.

SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)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][Branch2][C][Ring1][S][C@H1][Ring1][Branch1][O][N][Ring1][P][C@@H1][Ring2][Ring1][Branch1][O]

InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.9 Ų
- LogP: 1.8