Analyte Name

4-(1,3-Benzodioxol-5-yl)-1-(2,4-dimethylphenyl)-1,4,6,7-tetrahydro-7-oxo-3-phenyl-8H-pyrazolo[3,4-e][1,4]thiazepine-8-acetic Acid

CAS Number

1047571-35-6

Molecular Formula

C29 H25 N3 O5 S

Molecular Weight

527.591

Accurate Mass

527.151

SMILES

Cc1ccc(c(C)c1)n2nc(c3ccccc3)c4C(SCC(=O)N(CC(=O)O)c24)c5ccc6OCOc6c5

InChI

InChI=1S/C29H25N3O5S/c1-17-8-10-21(18(2)12-17)32-29-26(27(30-32)19-6-4-3-5-7-19)28(38-15-24(33)31(29)14-25(34)35)20-9-11-22-23(13-20)37-16-36-22/h3-13,28H,14-16H2,1-2H3,(H,34,35)

IUPAC

2-[4-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]acetic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat