Molecule ID: 6918110

IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Description: The molecule is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1

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

InChI: InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 1.2