Molecule ID: 21125391

IUPAC Name: [(11R,12S,13S)-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] benzoate

Description: The molecule is a lignan with a dibenzocyclooctadiene skeleton 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 a lignan, an oxacycle, an aromatic ether, a benzoate ester and an organic heteropentacyclic compound.

SMILES: COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](C)C3)OCO2

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

InChI: InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 81.7 Ų
- LogP: 6.1