Molecule ID: 6475988

IUPAC Name: 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate

Description: The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a undec-7-en-1-yl group at position 6. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.

SMILES: CCC/C=C/CCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1

SELFIES: [C][C][C][/C][=C][/C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]

InChI: InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 11.8