Molecule ID: 20055812

IUPAC Name: (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

Description: The molecule is a diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has a role as an antifeedant and a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a diol. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O

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

InChI: InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 0.5