Molecule ID: 86289099

IUPAC Name: [(1R,2S,6R,7S,11R,13R)-11-hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid.

SMILES: C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2O[C@](O)(C1)C[C@@]2(C)OC

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

InChI: InChI=1S/C21H28O7/c1-7-12(3)18(22)26-14-8-11(2)9-21(24)10-20(5,25-6)17(28-21)16-15(14)13(4)19(23)27-16/h7,14-17,24H,2,4,8-10H2,1,3,5-6H3/b12-7+/t14-,15+,16-,17+,20+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 91.3 Ų
- LogP: 2.0