4-[2-[4-[5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-6-oxidanyl-4-oxidanylidene-2-phenethyl-3H-pyran-2-yl]phenoxy]ethyl]piperazine-1-carboxylic acid

Systemtic Name: 4-[2-[4-[5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-6-oxidanyl-4-oxidanylidene-2-phenethyl-3H-pyran-2-yl]phenoxy]ethyl]piperazine-1-carboxylic acid Openeye Name: 4-[2-[4-[5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-6-hydroxy-4-oxo-2-phenethyl-3H-pyran-2-yl]phenoxy]ethyl]piperazine-1-carboxylic acid CAS Name: 4-[2-[4-[5-[(2-tert-butyl-5-methylphenyl)thio]-6-hydroxy-4-oxo-2-phenethyl-3H-pyran-2-yl]phenoxy]ethyl]-1-piperazinecarboxylic acid IUPAC Name: 4-[2-[4-[5-(2-tert-butyl-5-methylphenyl)sulfanyl-6-hydroxy-4-oxo-2-phenethyl-3H-pyran-2-yl]phenoxy]ethyl]piperazine-1-carboxylic acid Traditional Name: 4-[2-[4-[5-[(2-tert-butyl-5-methyl-phenyl)thio]-6-hydroxy-4-keto-2-phenethyl-3H-pyran-2-yl]phenoxy]ethyl]piperazine-1-carboxylic acid Formula: C37H44N2O6S MolecularWeight: 644.82006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(OC(CC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCN(CC5)C(=O)O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(OC(CC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCN(CC5)C(=O)O)O

InChI

InChI=1S/C37H44N2O6S/c1-26-10-15-30(36(2,3)4)32(24-26)46-33-31(40)25-37(45-34(33)41,17-16-27-8-6-5-7-9-27)28-11-13-29(14-12-28)44-23-22-38-18-20-39(21-19-38)35(42)43/h5-15,24,41H,16-23,25H2,1-4H3,(H,42,43)