N-Demethyltapentadol-o-glucuronide

Base Information

• Chemical Name: N-Demethyltapentadol-o-glucuronide
• CAS No.: 1300037-84-6
• Molecular Formula: C19H29NO7
• Molecular Weight: 383.4
• UNII: GBW941TPVE
• Wikidata: Q27279020
• Mol file: 1300037-84-6.mol

Synonyms:N-Demethyltapentadol-o-glucuronide;1300037-84-6;UNII-GBW941TPVE;GBW941TPVE;N-Desmethyl tapentadol o-beta-D-glucuronide;beta-D-Glucopyranosiduronic acid, 3-((1R,2R)-1-ethyl-2-methyl-3-(methylamino)propyl)phenyl;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenoxy]oxane-2-carboxylic acid;N-Desmethyl Tapentadol O-|A-D-Glucuronide;N-Desmethyltapentadol-O-glucuronide;NS00114347;J-005734;N-DESMETHYL TAPENTADOL O-.BETA.-D-GLUCURONIDE;Q27279020;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 3-((1R,2R)-1-ETHYL-2-METHYL-3-(METHYLAMINO)PROPYL)PHENYL

Chemical Property of N-Demethyltapentadol-o-glucuronide

Chemical Property:

• PKA: 2.79±0.70(Predicted)
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 383.19440226
• Heavy Atom Count: 27
• Complexity: 477

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C1=CC(=CC=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(C)CNC
• Isomeric SMILES: CC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H](C)CNC
• Uses: N-Desmethyl Tapentadol O-β-D-Glucuronide is the glucuronide conjugate of N-Desmethyl Tapentadol (D294000) and a metabolite of Tapentadol (T007200).