[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] 3-pyridin-3-ylbenzenesulfonate

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] 3-pyridin-3-ylbenzenesulfonate 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] 3-(3-pyridyl)benzenesulfonate CAS Name: 3-(3-pyridinyl)benzenesulfonic 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] 3-pyridin-3-ylbenzenesulfonate Traditional Name: 3-(3-pyridyl)benzenesulfonic 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: C38H42N2O6S2 MolecularWeight: 686.87988

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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=CC=CC(=C4)C5=CN=CC=C5

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=CC=CC(=C4)C5=CN=CC=C5

InChI

InChI=1S/C38H42N2O6S2/c1-24(2)38(17-16-26-12-14-29(39)15-13-26)22-32(41)35(36(42)45-38)47-34-19-25(3)33(21-31(34)37(4,5)6)46-48(43,44)30-11-7-9-27(20-30)28-10-8-18-40-23-28/h7-15,18-21,23-24,42H,16-17,22,39H2,1-6H3