Molecule ID: 53355574

IUPAC Name: [(8R,9S,10R,11R)-11-butanoyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate

Description: The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.

SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(=O)CCC)[C@H](C)[C@@H]1C

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

InChI: InChI=1S/C32H40O10/c1-10-12-23(33)41-26-17(4)18(5)27(42-32(34)16(3)11-2)19-13-21(35-6)28(36-7)30(37-8)24(19)25-20(26)14-22-29(31(25)38-9)40-15-39-22/h11,13-14,17-18,26-27H,10,12,15H2,1-9H3/b16-11-/t17-,18+,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 6.1