Venetoclax Positional Isomer

Analyte Name

Venetoclax Positional Isomer

Molecular Formula

C45 H50 Cl N7 O7 S

Molecular Weight

868.439

Accurate Mass

867.318

SMILES

CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4cc(Oc5cnc6[nH]ccc6c5)ccc4C(=O)NS(=O)(=O)c7ccc(NCC8CCOCC8)c(c7)[N+](=O)[O-]

InChI

InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)41-24-35(60-36-23-32-12-16-47-43(32)49-28-36)7-9-38(41)44(54)50-61(57,58)37-8-10-40(42(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

IUPAC

2-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat