Molecule ID: 53355454

IUPAC Name: [(8R,9S,10R,11R)-8-acetyloxy-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-11-yl] 2-methylpropanoate

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 acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isobutyric acid.

SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)C(C)C)[C@H](C)[C@H](C)[C@H]2OC(C)=O

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

InChI: InChI=1S/C29H36O10/c1-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-10-19(32-6)25(33-7)27(34-8)21(17)22-18(24)11-20-26(28(22)35-9)37-12-36-20/h10-11,13-15,23-24H,12H2,1-9H3/t14-,15+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 5.1