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Nor-6α-Oxycodol

CAT: 0804-HY-114861-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114861-02Size:5 mg
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Description
Nor-6α-Oxycodol is structurally similar to known opioids and is a metabolite of Oxycodone[1].
CAS Number
116499-16-2
UNSPSC
12352005
Target
Opioid Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Smiles
O[C@@]12[C@@]3([C@]([H])([C@H](CC2)O)O4)CCN[C@@H]1CC5=CC=C(OC)C4=C35
Molecular Formula
C17H21NO4
Molecular Weight
303.35
References & Citations
[1]Baldacci A, et al. Identification of new oxycodone metabolites in human urine by capillary electrophoresis-multiple-stage ion-trap mass spectrometry. J Chromatogr A. 2004 Oct 8;1051 (1-2) :273-82.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

nor-6alpha-Oxycodol

Alpha-noroxycodol is a member of phenanthrenes.

CAS Number116499-16-2
PubChem CID129839794
IUPAC Name(4R,4aS,7S,7aR,12bS)-9-methoxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
Molecular FormulaC17H21NO4
Molecular Weight303.35
XLogP-1.3
Topological Polar Surface Area71
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity487
SMILES
COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4)[C@@H](O2)[C@H](CC5)O)O)C=C1
InChI
InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12+,15-,16-,17+/m0/s1
InChIKey
KFWOOLJUSYSBAD-NZQXGWJPSA-N
Chemical Structure
2D Structure
2D structure of nor-6alpha-Oxycodol
CAS: 116499-16-2
CID: 129839794
Formula: C17H21NO4
MW: 303.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.35
XLogP3-1.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass303.14705815
Monoisotopic Mass303.14705815
Topological Polar Surface Area71 Ų
Heavy Atom Count22
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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