Molecule ID: 53355456

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-methylbutanoate

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 and an oxacycle. It derives from an isovaleric acid.

SMILES: CCC(C)C(=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][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/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 5.5