Molecule ID: 476994

IUPAC Name: [12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate

Description: The molecule is a heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has a role as a HIV-1 integrase inhibitor. It is an alkaloid, a heterocyclyl sulfate, a delta-lactone and a member of guaiacols. It is a conjugate acid of a lamellarin alpha 20-sulfate(1-).

SMILES: COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O

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

InChI: InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 5.4