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(±) -4-hydroxy Propranolol β-D-Glucuronide

CAT: 0931-T35402-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T35402-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
94731-13-2
Target
Others, Adrenergic Receptor
Related Pathways
GPCR/G Protein, Others, Neuroscience
Bioactivity
(±) -4-hydroxy Propranolol β-D-glucuronide is a metabolite of (±) -4-hydroxy propranolol , which is a metabolite of propranolol. The apparent half-life of (±) -4-hydroxy propranolol β-D-glucuronide is similar to propranolol and 4-hydroxy propranolol. Propranolol is a β-adrenergic antagonist, and the active enantiomer, (S) - (-) -propranolol , has log Kd values of -8.16, -9.08, and -6.93 for β1, β2, and β3, respectively.
Smiles
O(C=1C2=C(C(OCC(CNC(C)C)O)=CC1)C=CC=C2)[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O
Molecular Formula
C22H29NO9
Molecular Weight
451.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxyoxane-2-carboxylic acid
CAS Number94731-13-2
PubChem CID125231
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC22H29NO9
Molecular Weight451.5
XLogP-1.3
Topological Polar Surface Area158
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity606
SMILES
CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H29NO9/c1-11(2)23-9-12(24)10-30-15-7-8-16(14-6-4-3-5-13(14)15)31-22-19(27)17(25)18(26)20(32-22)21(28)29/h3-8,11-12,17-20,22-27H,9-10H2,1-2H3,(H,28,29)/t12?,17-,18-,19+,20-,22+/m0/s1
InChIKey
GCESUDQAKCEBSY-MBOKBCRSSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxyoxane-2-carboxylic acid
CAS: 94731-13-2
CID: 125231
Formula: C22H29NO9
MW: 451.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
XLogP3-1.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass451.18423150
Monoisotopic Mass451.18423150
Topological Polar Surface Area158 Ų
Heavy Atom Count32
Formal Charge0
Complexity606
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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Alternative Products

CatalogName
sc-2100604-Hydroxy Propranolol β-D-Glucuronide
HY-126107(±) -4-Hydroxy propranolol β-D-glucuronide
MBS5796757(+/-)-4-hydroxy Propranolol beta-D-Glucuronide
458135N-Benzyl 4-Hydroxy Propranolol β-D-Glucuronide
sc-219784Rac 4-Hydroxy Propranolol-d7 β-D-Glucuronide
sc-482978N-Methylphenyl 4-Hydroxy Propranolol β-D-Glucuronide
0144024-Hydroxy Propranolol β-D-Glucuronide (Mixture of Diastereomers)
sc-4885494-Hydroxy propranolol β-D-glucuronide methyl ester
MBS6019163-014-Hydroxy Propranolol beta-D-Glucuronide (Mixture of Diastereomers)
AR-P03140-014-Hydroxy Propranolol Glucuronide (Mixture of Diastereomers)

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