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Venetoclax Impurity 11

CAT: 1299-RM-V051411-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051411-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2573767-91-4
Synonyms
2- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (4- ((5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazin-1-yl) -N- ((3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) phenyl) sulfonyl) benzamide
Molecular Formula
C45H51N7O7S
Molecular Weight
834.01
Target Alternative Name
Venetoclax
Product Name Synonym
2- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (4- ((5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazin-1-yl) -N- ((3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) phenyl) sulfonyl) benzamide

Chemical Information

Deschloro Venetoclax
CAS Number2573767-91-4
PubChem CID164841048
IUPAC Name4-[4-[(4,4-dimethyl-2-phenylcyclohexen-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
Molecular FormulaC45H51N7O7S
Molecular Weight834.0
XLogP7.6
Topological Polar Surface Area183
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count60
Formal Charge0
Complexity1600
SMILES
CC1(CCC(=C(C1)C2=CC=CC=C2)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/C45H51N7O7S/c1-45(2)16-12-34(39(27-45)32-6-4-3-5-7-32)30-50-18-20-51(21-19-50)35-8-10-38(42(25-35)59-36-24-33-13-17-46-43(33)48-29-36)44(53)49-60(56,57)37-9-11-40(41(26-37)52(54)55)47-28-31-14-22-58-23-15-31/h3-11,13,17,24-26,29,31,47H,12,14-16,18-23,27-28,30H2,1-2H3,(H,46,48)(H,49,53)
InChIKey
XARUXNJSFCVPIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Deschloro Venetoclax
CAS: 2573767-91-4
CID: 164841048
Formula: C45H51N7O7S
MW: 834.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight834.0
XLogP37.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass833.35706816
Monoisotopic Mass833.35706816
Topological Polar Surface Area183 Ų
Heavy Atom Count60
Formal Charge0
Complexity1600
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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