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Venetoclax Impurity 10

CAT: 1299-RM-V051410-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051410-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2469279-00-1
Synonyms
4- (3- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (((3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) phenyl) sulfonyl) carbamoyl) phenyl) -1- ((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazine 1-oxide
Molecular Formula
C45H50ClN7O8S
Molecular Weight
884.45
Target Alternative Name
Venetoclax
Product Name Synonym
4- (3- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (((3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) phenyl) sulfonyl) carbamoyl) phenyl) -1- ((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazine 1-oxide

Chemical Information

Venetoclax N-oxide
CAS Number2469279-00-1
PubChem CID139024764
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-oxidopiperazin-4-ium-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Molecular FormulaC45H50ClN7O8S
Molecular Weight884.4
XLogP7.6
Topological Polar Surface Area198
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count62
Formal Charge0
Complexity1690
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)C[N+]3(CCN(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)[O-])C
InChI
InChI=1S/C45H50ClN7O8S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-53(57)19-17-51(18-20-53)35-7-9-38(42(24-35)61-36-23-32-12-16-47-43(32)49-28-36)44(54)50-62(58,59)37-8-10-40(41(25-37)52(55)56)48-27-30-13-21-60-22-14-30/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)
InChIKey
CICPMKALXAZATM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Venetoclax N-oxide
CAS: 2469279-00-1
CID: 139024764
Formula: C45H50ClN7O8S
MW: 884.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight884.4
XLogP37.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass883.3130104
Monoisotopic Mass883.3130104
Topological Polar Surface Area198 Ų
Heavy Atom Count62
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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