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Propranolol-2-O-b-D-glucuronide

CAT: 0862-GC9550-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GC9550-1mgSize:1 mg
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CAS Number
66322-66-5
Molecular Formula
C22H29NO8
Molecular Weight
435.47
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Propranolol glucuronide

Propranolol glucuronide is a glucosiduronic acid.

CAS Number66322-66-5
PubChem CID119515
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC22H29NO8
Molecular Weight435.5
XLogP-0.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity576
SMILES
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22+/m0/s1
InChIKey
PCALHJGQCKATMK-PLEVBHNASA-N
Chemical Structure
2D Structure
2D structure of Propranolol glucuronide
CAS: 66322-66-5
CID: 119515
Formula: C22H29NO8
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP3-0.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass435.18931688
Monoisotopic Mass435.18931688
Topological Polar Surface Area138 Ų
Heavy Atom Count31
Formal Charge0
Complexity576
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

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294456-01Propranolol-2-O-b-D-glucuronide
BICL4188-01(S) -Propranolol-O-beta-D-glucuronide
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