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

Systemtic Name: 4-[3-(4-carboxyphenyl)-5,7-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid Openeye Name: 4-[3-(4-carboxyphenyl)-5,7-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid CAS Name: 4-[3-(4-carboxyphenyl)-5,7-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid IUPAC Name: 4-[3-(4-carboxyphenyl)-5,7-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid Traditional Name: 4-[3,5-bis(4-carbomethoxyphenyl)-7-(4-carboxyphenyl)-1-adamantyl]benzoic acid Formula: C40H36O8 MolecularWeight: 644.70904

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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)OC)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)OC)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C40H36O8/c1-47-35(45)27-7-15-31(16-8-27)39-20-37(29-11-3-25(4-12-29)33(41)42)19-38(21-39,30-13-5-26(6-14-30)34(43)44)23-40(22-37,24-39)32-17-9-28(10-18-32)36(46)48-2/h3-18H,19-24H2,1-2H3,(H,41,42)(H,43,44)