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Demethyl Naproxen Acyl-β-D-glucuronide

CAT: 0024-sc-500965Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-500965Size:1 mg
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CAS Number
91488-21-0

Chemical Information

Demethyl Naproxen Acyl-|A-D-glucuronide
CAS Number91488-21-0
PubChem CID71315404
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyoxane-2-carboxylic acid
Molecular FormulaC19H20O9
Molecular Weight392.4
XLogP1
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity568
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C19H20O9/c1-26-12-5-4-10-6-9(2-3-11(10)8-12)7-13(20)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h2-6,8,14-17,19,21-23H,7H2,1H3,(H,24,25)/t14-,15-,16+,17-,19+/m0/s1
InChIKey
IPKOMFMTOUPAMM-YUAHOQAQSA-N
Chemical Structure
2D Structure
2D structure of Demethyl Naproxen Acyl-|A-D-glucuronide
CAS: 91488-21-0
CID: 71315404
Formula: C19H20O9
MW: 392.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.4
XLogP31
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass392.11073221
Monoisotopic Mass392.11073221
Topological Polar Surface Area143 Ų
Heavy Atom Count28
Formal Charge0
Complexity568
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
007991Demethyl Naproxen Acyl-β-D-glucuronide
MBS6019369-01Demethyl Naproxen Acyl-beta-D-glucuronide
ESS0449-01(S) -Naproxen acyl-β-D-glucuronide
GC6440-1mgNaproxen-d6 acyl-β-D-glucuronide
T200888-01(R) -Naproxen acyl-β-D-glucuronide
BICL4179-01Naproxen-acyl-beta-D-glucuronide
BICL2475Naproxen-d6 acyl-ß-D-glucuronide
AR-N01127-01Naproxen Acyl Glucuronide
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