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Chemical structure of Venetoclax N-oxide

GC61370

Venetoclax N-oxide

Also known as 4-[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

Venetoclax N-oxide is an impurity of Venetoclax

ChemicalCAS2469279-00-1MW884.44FormulaC45H50ClN7O8S
CAS number
2469279-00-1
Molecular weight
884.44
Formula
C45H50ClN7O8S
InChIKey
CICPMKALXAZATM-UHFFFAOYSA-N
Catalogue number
GC61370
Brand
GLPBIO
Computed properties PubChem CID 139024764 · XLogP 7.6 · TPSA 198 Ų · H-bond donors 3
XLogP
7.6
TPSA
198 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
12
Heavy atoms
62

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

Computed descriptors from PubChem (CID 139024764), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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