Molecule ID: 23671869

IUPAC Name: sodium;[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] sulfate

Description: The molecule is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It contains a lamellarin alpha 20-sulfate(1-).

SMILES: COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1[O-].[Na+]

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-1].[Na+1]

InChI: InChI=1S/C29H23NO11S.Na/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);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: nan