[4-[[2-[2-(4-aminophenyl)ethyl]-6-oxidanyl-4-oxidanylidene-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methyl-phenyl] 1-methylimidazole-4-sulfonate

Systemtic Name: [4-[[2-[2-(4-aminophenyl)ethyl]-6-oxidanyl-4-oxidanylidene-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methyl-phenyl] 1-methylimidazole-4-sulfonate Openeye Name: [4-[[2-[2-(4-aminophenyl)ethyl]-6-hydroxy-2-isopropyl-4-oxo-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methyl-phenyl] 1-methylimidazole-4-sulfonate CAS Name: 1-methyl-4-imidazolesulfonic acid [4-[[2-[2-(4-aminophenyl)ethyl]-6-hydroxy-4-oxo-2-propan-2-yl-3H-pyran-5-yl]thio]-5-tert-butyl-2-methylphenyl] ester IUPAC Name: [4-[[2-[2-(4-aminophenyl)ethyl]-6-hydroxy-4-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 1-methylimidazole-4-sulfonate Traditional Name: 1-methylimidazole-4-sulfonic acid [4-[[2-[2-(4-aminophenyl)ethyl]-6-hydroxy-2-isopropyl-4-keto-3H-pyran-5-yl]thio]-5-tert-butyl-2-methyl-phenyl] ester Formula: C31H39N3O6S2 MolecularWeight: 613.78786

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C(=C1)SC2=C(OC(CC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O)C(C)(C)C)OS(=O)(=O)C4=CN(C=N4)C

Isomeric SMILES

CC1=C(C=C(C(=C1)SC2=C(OC(CC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O)C(C)(C)C)OS(=O)(=O)C4=CN(C=N4)C

InChI

InChI=1S/C31H39N3O6S2/c1-19(2)31(13-12-21-8-10-22(32)11-9-21)16-24(35)28(29(36)39-31)41-26-14-20(3)25(15-23(26)30(4,5)6)40-42(37,38)27-17-34(7)18-33-27/h8-11,14-15,17-19,36H,12-13,16,32H2,1-7H3