Molecule ID: 441709

IUPAC Name: (1S,2R,4S,6R,7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol

Description: The molecule is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.

SMILES: C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C4OCCN4C5)[C@@H]3C2)[C@@H]1O

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

InChI: InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 32.7 Ų
- LogP: 3.6