Molecule ID: 24832661

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

Description: The molecule is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. 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](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC)[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][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C@][Ring2][Ring1][N][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O][C]

InChI: InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: -0.1