venetoclax

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 131
Total Number of Articles : 383
PubChem 49846579
Molecular Formula

C45H50ClN7O7S

SMILES

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C

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)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(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)

synonyms
  • Venetoclax
  • 1257044-40-8
  • ABT-199
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Properties
Property Value
MW 868.4 g/mol
HBD 3
HBA 11
Rotatable Bond Count 12
Exact Mass 867.3180958 g/mol
Monoisotopic Mass 867.3180958 g/mol
Heavy Atom Count 61
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 1640
xlogp 8.2
Topological Polar Surface Area 183