Molecule ID: 70697821

IUPAC Name: [(1S,2S,6R,7S,9E,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cyclic ether, an enoate ester and a germacranolide. It derives from a tiglic acid.

SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C/[C@@]1(OC)C=C(C)[C@@H]2O1

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

InChI: InChI=1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,9-10,15-18H,5,8H2,1-4,6H3/b11-9+,12-7+/t15-,16+,17-,18-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.1 Ų
- LogP: 2.4