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Fenoprofen acyl-β-D-glucuronide

CAT: 0862-GC6842-10mgSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0862-GC6842-10mgSize:10 mg
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CAS Number
35440-36-9
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Chemical Information

Fenoprofen acyl-beta-D-glucuronide
CAS Number35440-36-9
PubChem CID163339389
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(2-phenoxyphenyl)propanoyloxy]oxane-2-carboxylic acid
Molecular FormulaC21H22O9
Molecular Weight418.4
XLogP1.9
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity591
SMILES
CC(C1=CC=CC=C1OC2=CC=CC=C2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H22O9/c1-11(13-9-5-6-10-14(13)28-12-7-3-2-4-8-12)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21-/m0/s1
InChIKey
OUSPEHIWFXFVNC-RVLIQFCMSA-N
Chemical Structure
2D Structure
2D structure of Fenoprofen acyl-beta-D-glucuronide
CAS: 35440-36-9
CID: 163339389
Formula: C21H22O9
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass418.12638228
Monoisotopic Mass418.12638228
Topological Polar Surface Area143 Ų
Heavy Atom Count30
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BICL2275-01Fenoprofen acyl-ß-D-glucuronide
BICL2274-01Fenoprofen-d9 acyl-ß-D-glucuronide
AR-F09920-01Fenoprofen Acyl Glucuronide (Mixture of Diastereomers)
TRC-F248845-100MGFenoprofen Glucuronide
TRC-H939675-25MGHydroxy Fenoprofen Glucuronide
AR-F09922-014'-Hydroxy Fenoprofen O-Glucuronide (Mixture of Diastereomers)
RM-A161912-01Acetylsalicylic Acid Acyl-D-Glucuronide (Aspirin Acyl-D-Glucuronide)
MK07236-01Ketoprofen acyl-β-D-glucuronide
HY-122813Dabigatran acyl-β-D-glucuronide
HY-W328438-01Mefenamic acyl-β-D-glucuronide

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