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(R, S) -Carvedilol Glucuronide

CAT: 0013-GTR19222609Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222609Size:500 µg
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Description
(R, S) -Carvedilol glucuronide is a racemic research metabolite formed by UGT-mediated glucuronidation of carvedilol enantiomers. It is used in pharmacokinetic and metabolic studies to investigate in vitro and in vivo glucuronidation pathways, enzyme specificity, and drug disposition.
CAS Number
114869-83-9
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
COc1ccccc1OCCNCC (COc1cccc2[nH]c3ccccc3c12) O[C@@H]1O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]1O) C (O) =O
Molecular Formula
C30H34N2O10
Molecular Weight
582.606
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carvedilol glucuronide
CAS Number114869-83-9
PubChem CID49849580
IUPAC Name(2S,3S,4S,5R,6R)-6-[1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H34N2O10
Molecular Weight582.6
XLogP0.6
Topological Polar Surface Area172
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity853
SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30+/m0/s1
InChIKey
PUVQFGCELBOSRN-VKTJNCFWSA-N
Chemical Structure
2D Structure
2D structure of Carvedilol glucuronide
CAS: 114869-83-9
CID: 49849580
Formula: C30H34N2O10
MW: 582.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.6
XLogP30.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass582.22134529
Monoisotopic Mass582.22134529
Topological Polar Surface Area172 Ų
Heavy Atom Count42
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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