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Dexibuprofen-acyl-b-D-glucuronide

CAT: 0926-MD44741-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MD44741-01Size:1 mg
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CAS Number
98649-76-4
Synonyms
(S) -Ibuprofen-acyl-b-D-glucuronide
Smiles
O[C@@H]1[C@H] (O[C@H] ([C@@H] ([C@H]1O) O) OC ([C@@H] (C) C1=CC=C (C=C1) CC (C) C) =O) C (=O) O
Molecular Formula
C19H26O8
Molecular Weight
382.4 g/mol
Controlled
No

Chemical Information

beta-D-Glucopyranuronic acid, 1-[(alphaS)-alpha-methyl-4-(2-methylpropyl)benzeneacetate]
CAS Number98649-76-4
PubChem CID92278491
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid
Molecular FormulaC19H26O8
Molecular Weight382.4
XLogP2
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity514
SMILES
C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13-,14-,15+,16-,19-/m0/s1
InChIKey
ABOLXXZAJIAUGR-LEBSGKMFSA-N
Chemical Structure
2D Structure
2D structure of beta-D-Glucopyranuronic acid, 1-[(alphaS)-alpha-methyl-4-(2-methylpropyl)benzeneacetate]
CAS: 98649-76-4
CID: 92278491
Formula: C19H26O8
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass382.16276778
Monoisotopic Mass382.16276778
Topological Polar Surface Area134 Ų
Heavy Atom Count27
Formal Charge0
Complexity514
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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