Amitriptyline N-glucuronide

(2S,3S,4S,5R,6R)-6-[dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate

CAS: 112806-33-4

Molecular Formula	`C26H31NO6`
Molecular Weight	453.5 g/mol
LogP	3.2
Topological Polar Surface Area	110.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	453.21515
Heavy Atoms	33
Complexity	692.0

Chemical Identifiers

CAS Number	112806-33-4
SMILES	`C[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)[O-])O)O)O`
InChIKey	`WXMXRAPAGYPAJI-ARXROMJUSA-N`

📖 Product Overview

Amitriptyline N-glucuronide (CAS: 112806-33-4) is a chemical compound with molecular formula C26H31NO6 and molecular weight 453.5 g/mol. Its IUPAC systematic name is (2S,3S,4S,5R,6R)-6-[dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate. LogP 3.2 Topological Polar Surface Area 110.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 6 Rotatable Bonds 4 Exact Mass 453.21515 Heavy Atoms 33 Complexity 692.0 InChI Key: WXMXRAPAGYPAJI-ARXROMJUSA-N. SMILES: C[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)[O-])O)O)O.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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