VCL-F (Venetoclax impurity)

Analyte Name

VCL-F (Venetoclax impurity)

CAS Number

2412506-53-5

Molecular Formula

C90 H100 N14 O14 S2

Molecular Weight

1665.972

Accurate Mass

1664.698

SMILES

CC1(C)CCC(=C(C1)c2ccc(cc2)c3ccc(cc3)C4=C(CN5CCN(CC5)c6ccc(C(=O)NS(=O)(=O)c7ccc(NCC8CCOCC8)c(c7)[N+](=O)[O-])c(Oc9cnc%10[nH]ccc%10c9)c6)CCC(C)(C)C4)CN%11CCN(CC%11)c%12ccc(C(=O)NS(=O)(=O)c%13ccc(NCC%14CCOCC%14)c(c%13)[N+](=O)[O-])c(Oc%15cnc%16[nH]ccc%16c%15)c%12

InChI

InChI=1S/C90H100N14O14S2/c1-89(2)29-21-67(57-99-33-37-101(38-34-99)69-13-17-75(83(47-69)117-71-45-65-23-31-91-85(65)95-55-71)87(105)97-119(111,112)73-15-19-79(81(49-73)103(107)108)93-53-59-25-41-115-42-26-59)77(51-89)63-9-5-61(6-10-63)62-7-11-64(12-8-62)78-52-90(3,4)30-22-68(78)58-100-35-39-102(40-36-100)70-14-18-76(84(48-70)118-72-46-66-24-32-92-86(66)96-56-72)88(106)98-120(113,114)74-16-20-80(82(50-74)104(109)110)94-54-60-27-43-116-44-28-60/h5-20,23-24,31-32,45-50,55-56,59-60,93-94H,21-22,25-30,33-44,51-54,57-58H2,1-4H3,(H,91,95)(H,92,96)(H,97,105)(H,98,106)

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat