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Hydromorphone-3-glucuronide

CAT: 0572-TRC-H714745-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H714745-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40505-76-8
Synonyms
β-D-Glucopyranosiduronic acid, (5α)-4,5-epoxy-17-methyl-6-oxomorphinan-3-yl; Morphinan, β-D-glucopyranosiduronic acid deriv.; (5α)-4,5-Epoxy-17-methyl-6-oxomorphinan-3-yl β-D-glucopyranosiduronic acid; Hydromorphone-3-glucuronide; Hydromorphone 3-β-D-Glucuronide
Hazard Statement
Harmful if swallowed.
Smiles
CN1CC[C@@]23[C@H]4CCC(=O)[C@@H]2Oc5c(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)ccc(C[C@@H]14)c35
Molecular Formula
C23 H27 N O9
Molecular Weight
461.46
InChI
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Hydromorphone-3-glucuronide

major metabolite of hydromorphone

CAS Number40505-76-8
PubChem CID10479418
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC23H27NO9
Molecular Weight461.5
XLogP-2
Topological Polar Surface Area146
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity839
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3C(=O)CC4
InChI
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1
InChIKey
VLSHIBYUEOPPRX-NSSRKTJTSA-N
Chemical Structure
2D Structure
2D structure of Hydromorphone-3-glucuronide
CAS: 40505-76-8
CID: 10479418
Formula: C23H27NO9
MW: 461.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.5
XLogP3-2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass461.16858144
Monoisotopic Mass461.16858144
Topological Polar Surface Area146 Ų
Heavy Atom Count33
Formal Charge0
Complexity839
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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