Molecule ID: 20839677

IUPAC Name: [(11S,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate

Description: The molecule is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.

SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3

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

InChI: InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 4.4