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(S) -Ketoprofen b-D-glucuronide

CAT: 0926-MK16770-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MK16770-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140148-26-1
Smiles
C[C@@H] (C1=CC (=CC=C1) C (=O) C2=CC=CC=C2) C (=O) O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) C (=O) O) O) O) O
Molecular Formula
C22H22O9
Molecular Weight
430.4 g/mol
Controlled
No

Chemical Information

(S)-Ketoprofen Acyl-|A-D-glucuronide
CAS Number140148-26-1
PubChem CID71749694
IUPAC Name(2S,3S,4S,5R,6S)-6-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC22H22O9
Molecular Weight430.4
XLogP1.7
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity659
SMILES
C[C@@H](C1=CC(=CC=C1)C(=O)C2=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/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11-,16-,17-,18+,19-,22-/m0/s1
InChIKey
PBTXSZZKPHBHMA-QVTYPLGRSA-N
Chemical Structure
2D Structure
2D structure of (S)-Ketoprofen Acyl-|A-D-glucuronide
CAS: 140148-26-1
CID: 71749694
Formula: C22H22O9
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass430.12638228
Monoisotopic Mass430.12638228
Topological Polar Surface Area151 Ų
Heavy Atom Count31
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count6
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
293837-01Ketoprofen acyl-b-D-glucuronide
293844-01S-Ketoprofen acyl-b-D-glucuronide
293843-01(R) -Ketoprofen acyl-b-D-glucuronide
HY-137160-01(±) -Ketoprofen glucuronide
015348Rac Ketoprofen Acyl-β-D-glucuronide
sc-489114(S) -Ketoprofen Acyl-β-D-glucuronide
015351S-Ketoprofen Acyl-β-D-glucuronide
015350(R) -Ketoprofen Acyl-β-D-glucuronide
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