Flurbiprofen Acyl-β-D-glucuronide

CAT: 0024-sc-207696Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-207696Size:1 mg

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CAS Number

91683-37-3

Chemical Information

6-[2-(3-Fluoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Number	91683-37-3
PubChem CID	75212976
IUPAC Name	6-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C21H21FO8
Molecular Weight	420.4
XLogP	2.1
Topological Polar Surface Area	134
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	610

SMILES

CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)

InChIKey

PLPQBSOCUVSKTP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91683-37-3

CID: 75212976

Formula: C21H21FO8

MW: 420.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	420.4
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	420.12204579
Monoisotopic Mass	420.12204579
Topological Polar Surface Area	134 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	610
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-479425	Acedoben Acyl-β-D-glucuronide
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sc-490813	Levofloxacin Acyl-β-D-glucuronide
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sc-217936	Clopidogrel Acyl-β-D-glucuronide
sc-207559	Diclofenac Acyl-β-D-glucuronide
sc-280917	Licofelone Acyl-β-D-glucuronide
sc-207559C	Diclofenac Acyl-β-D-glucuronide
sc-221756C	Indomethacin Acyl-β-D-glucuronide
sc-218863	Moexipril Acyl-β-D-glucuronide

Catalog	Name
GC3999-2mg	(S) -Flurbiprofen acyl-β-D-glucuronide
AR-F01816-01	R-Flurbiprofen-acyl-?-D-glucuronide
AR-F01815-01	S-Flurbiprofen-acyl-?-D-glucuronide
MF44746-01	S-Flurbiprofen-acyl-b-D-glucuronide
GC2517-1mg	(R, S) -Flurbiprofen acyl-β-D-glucuronide
BICL4099-01	(S) -Flurbiprofen-acyl-beta-D-glucuronide
012455	Flurbiprofen Acyl-β-D-glucuronide (Mixture of Diastereomers)
MF44745-01	R, S-Flurbiprofen-acyl-b-D-glucuronide
GC7744-5mg	(R, S) -Flurbiprofen-d8 acyl-β-D-glucuronide
BICL4098-01	(R, S) -Flurbiprofen-acyl-beta-D-glucuronide