Molecule ID: 20056299

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

Description: The molecule is a diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a diether and a tetrol. It derives from a hydride of an aconitane.

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

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

InChI: InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18+,19-,20?,21+,22-,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: -0.6