Molecule ID: 122391247

IUPAC Name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

Description: The molecule is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. 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 tertiary amino compound and a pentol. It derives from a hydride of an aconitane.

SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC

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

InChI: InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11-,12+,13-,14+,15+,16-,17?,18-,19+,20+,21+,22-,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: -2.9