Molecule ID: 53355343

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] propanoate

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

SMILES: CCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3

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

InChI: InChI=1S/C28H34O10/c1-9-20(30)38-24-14(3)13(2)23(37-15(4)29)16-10-18(31-5)25(32-6)27(33-7)21(16)22-17(24)11-19-26(28(22)34-8)36-12-35-19/h10-11,13-14,23-24H,9,12H2,1-8H3/t13-,14+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 4.5