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Probenecid acyl b-D-glucuronide

CAT: 0862-GC3751-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GC3751-1mgSize:1 mg
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CAS Number
34017-15-7
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Chemical Information

(2S,3S,4S,5R,6S)-6-[4-(dipropylsulfamoyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Number34017-15-7
PubChem CID182154
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(dipropylsulfamoyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC19H27NO10S
Molecular Weight461.5
XLogP0.8
Topological Polar Surface Area179
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity710
SMILES
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C19H27NO10S/c1-3-9-20(10-4-2)31(27,28)12-7-5-11(6-8-12)18(26)30-19-15(23)13(21)14(22)16(29-19)17(24)25/h5-8,13-16,19,21-23H,3-4,9-10H2,1-2H3,(H,24,25)/t13-,14-,15+,16-,19-/m0/s1
InChIKey
BZOGRYWIYJNLDE-NAHJCDBISA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-6-[4-(dipropylsulfamoyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 34017-15-7
CID: 182154
Formula: C19H27NO10S
MW: 461.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.5
XLogP30.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass461.13556723
Monoisotopic Mass461.13556723
Topological Polar Surface Area179 Ų
Heavy Atom Count31
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MP16838-01Probenecid acyl b-D-glucuronide
BICL2490-01Probenecid acyl-ß-D-glucuronide
GTR19247376-01Probenecid acyl β-D-glucuronide
MBS6018917-01Probenecid Acyl beta-D-Glucuronide
AR-P02836-01Probenecid acyl glucuronide
sc-219643Probenecid Acyl β-D-Glucuronide Benzyl Ester
TRC-P755010-1MGProbenecid Acyl beta-D-Glucuronide >90%
MBS6024893-01Probenecid Acyl beta-D-Glucuronide Benzyl Ester
MZ44758-01Zomepirac-acyl-b-D-glucuronide
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