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Chemical structure of (S)-Ibuprofen acyl-β-D-glucuronide

GC72836

(S)-Ibuprofen acyl-β-D-glucuronide

Also known as (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid

(S)-Ibuprofen acyl-β-D-glucuronide ((S)-Ibuprofen glucuronide) is a compound used to study the metabolism and pharmacokinetics of S-ibuprofen, a non-steroidal anti-inflammatory drug

ChemicalCAS98649-76-4MW382.4FormulaC19H26O8
CAS number
98649-76-4
Molecular weight
382.4
Formula
C19H26O8
Solubility
Ethanol : 3·82 mg/mL (9·99 mM; Need ultrasonic and warming)
InChIKey
ABOLXXZAJIAUGR-LEBSGKMFSA-N
Catalogue number
GC72836
Brand
GLPBIO
Computed properties PubChem CID 92278491 · XLogP 2 · TPSA 134 Ų · H-bond donors 4
XLogP
2
TPSA
134 Ų
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
27

SMILES C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

Computed descriptors from PubChem (CID 92278491), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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