Molecule ID: 54669754

IUPAC Name: [(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate

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

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

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

InChI: InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 1.5