7-azanyl-3-[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-azanyl-3-[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-amino-3-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-amino-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-amino-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-amino-3-(3,5-ditert-butyl-4-hydroxy-benzyl)-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H30N2O4S MolecularWeight: 418.5496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=C(N3C(C(C3=O)N)SC2)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=C(N3C(C(C3=O)N)SC2)C(=O)O

InChI

InChI=1S/C22H30N2O4S/c1-21(2,3)13-8-11(9-14(17(13)25)22(4,5)6)7-12-10-29-19-15(23)18(26)24(19)16(12)20(27)28/h8-9,15,19,25H,7,10,23H2,1-6H3,(H,27,28)