Molecule ID: 54671718

IUPAC Name: [(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

Description: The molecule is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a diol.

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

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

InChI: InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 0.3