Molecule ID: 123132013

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

Description: The molecule is a diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a secondary amino compound. It derives from a hydride of an aconitane.

SMILES: COC[C@]12CC[C@H](OC)[C@]34C(NC1)[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O

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

InChI: InChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 100.0 Ų
- LogP: -0.9