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Naloxone-3-glucuronide

CAT: 0862-GP0896-10mgSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0862-GP0896-10mgSize:10 mg
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CAS Number
22135-79-1
MDL Number
MFCD00878774
HS Code
2939190000
Purity
95.00%
Molecular Formula
C25H29NO10
Molecular Weight
503.5
Storage Conditions
+4°C
Hazardous Class
Not hazardous

Chemical Information

Naloxone-3-glucuronide

main metabolite of naloxone

CAS Number22135-79-1
PubChem CID71311610
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC25H29NO10
Molecular Weight503.5
XLogP-1.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity946
SMILES
C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O4)O
InChI
InChI=1S/C25H29NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,14,16-18,20-21,23,28-30,33H,1,5-10H2,(H,31,32)/t14-,16+,17+,18-,20+,21+,23-,24+,25-/m1/s1
InChIKey
DSRNCSJRHACUJL-JXOQMJNJSA-N
Chemical Structure
2D Structure
2D structure of Naloxone-3-glucuronide
CAS: 22135-79-1
CID: 71311610
Formula: C25H29NO10
MW: 503.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.5
XLogP3-1.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass503.17914612
Monoisotopic Mass503.17914612
Topological Polar Surface Area166 Ų
Heavy Atom Count36
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count9
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
MN09682-01Naloxone 3-β-D-glucuronide
CS-O-05704Naloxone-d5 Glucuronide
460511-01Naloxone 3-β-D-Glucuronide discontinued
TRC-N285010-10MGNaloxone 3-Beta-D-Glucuronide
460521-01Naloxone-d5 3-β-D-Glucuronide discontinued
TRC-N285012-0.5MGNaloxone-d5 3-Beta-D-Glucuronide
460509-01Naloxone 3-Glucuronide Carbonic Acid Salt discontinued
TRC-KIT0065-1X1MLNaloxone 3-Beta-D-Glucuronide (1.0mg/ml in DMSO)
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