Molecule ID: 123132014

IUPAC Name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol

Description: The molecule is a diterpene alkaloid with formula C24H39NO8, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.

SMILES: COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2

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

InChI: InChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12+,13-,14+,15+,16-,17?,18-,19+,20+,21+,22-,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: -1.9