4-[3,5-bis(4-carboxyphenyl)-7-(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid

Systemtic Name: 4-[3,5-bis(4-carboxyphenyl)-7-(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid Openeye Name: 4-[3,5-bis(4-carboxyphenyl)-7-(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid CAS Name: 4-[3,5-bis(4-carboxyphenyl)-7-(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid IUPAC Name: 4-[3,5-bis(4-carboxyphenyl)-7-(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid Traditional Name: 4-[3-(4-carbomethoxyphenyl)-5,7-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid Formula: C39H34O8 MolecularWeight: 630.68246

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C23CC4(CC(C2)(CC(C4)(C3)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C23CC4(CC(C2)(CC(C4)(C3)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C39H34O8/c1-47-35(46)27-8-16-31(17-9-27)39-21-36(28-10-2-24(3-11-28)32(40)41)18-37(22-39,29-12-4-25(5-13-29)33(42)43)20-38(19-36,23-39)30-14-6-26(7-15-30)34(44)45/h2-17H,18-23H2,1H3,(H,40,41)(H,42,43)(H,44,45)