Molecule ID: 139291708

IUPAC Name: [(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylbutanoate

Description: The molecule is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic hemiketal, a bridged compound, a gamma-lactone, a carboxylic ester, a secondary alcohol and a germacranolide.

SMILES: C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)CC)[C@@H]12)O3

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

InChI: InChI=1S/C20H30O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21,24H,4,6-9H2,1-3,5H3/t10?,11-,13+,14+,15-,16-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 2.2