VCL-J (Venetoclax impurity)

Product Specifications

Hazard Statement

No Data Available

Smiles

CC1(C)CCC(=C(C1)c2ccc(cc2)C3=C(CN4CCN(CC4)c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCOCC7)c(c6)[N+](=O)[O-])c(Oc8cnc9[nH]ccc9c8)c5)CCC(C)(C)C3)CN%10CCN(CC%10)c%11ccc(C(=O)NS(=O)(=O)c%12ccc(NCC%13CCOCC%13)c(c%12)[N+](=O)[O-])c(Oc%14cnc%15[nH]ccc%15c%14)c%11

Molecular Formula

C84 H96 N14 O14 S2

Molecular Weight

1589.876

InChI

InChI=1S/C84H96N14O14S2/c1-83(2)25-17-61(53-93-29-33-95(34-30-93)63-9-13-69(77(43-63)111-65-41-59-19-27-85-79(59)89-51-65)81(99)91-113(105,106)67-11-15-73(75(45-67)97(101)102)87-49-55-21-37-109-38-22-55)71(47-83)57-5-7-58(8-6-57)72-48-84(3,4)26-18-62(72)54-94-31-35-96(36-32-94)64-10-14-70(78(44-64)112-66-42-60-20-28-86-80(60)90-52-66)82(100)92-114(107,108)68-12-16-74(76(46-68)98(103)104)88-50-56-23-39-110-40-24-56/h5-16,19-20,27-28,41-46,51-52,55-56,87-88H,17-18,21-26,29-40,47-50,53-54H2,1-4H3,(H,85,89)(H,86,90)(H,91,99)(H,92,100)

Additionnal Information

IUPAC name: 4-[4-[[2-[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]-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