Molecule ID: 21598997

IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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 C34H47NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a benzoate ester, an acetate ester, a bridged compound, a diol, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol and a tertiary amino compound. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O

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

InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 1.3