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Naltrexone Impurity 9

CAT: 1299-RM-N122035-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N122035-02Size:25 mg
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CAS Number
111129-14-7
Synonyms
(4R,4aS,7aR,12bS) -3- (cyclopropylmethyl) -4a-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl acetate
Molecular Formula
C22H25NO5
Molecular Weight
383.44
Target Alternative Name
Naltrexone
Product Name Synonym
(4R,4aS,7aR,12bS) -3- (cyclopropylmethyl) -4a-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl acetate

Chemical Information

Naltrexone 3-acetate
CAS Number111129-14-7
PubChem CID5491711
IUPAC Name[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Molecular FormulaC22H25NO5
Molecular Weight383.4
XLogP2
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity722
SMILES
CC(=O)OC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)C=C1
InChI
InChI=1S/C22H25NO5/c1-12(24)27-16-5-4-14-10-17-22(26)7-6-15(25)20-21(22,18(14)19(16)28-20)8-9-23(17)11-13-2-3-13/h4-5,13,17,20,26H,2-3,6-11H2,1H3/t17-,20+,21+,22-/m1/s1
InChIKey
JLTNSYNVGULOOS-KDXIVRHGSA-N
Chemical Structure
2D Structure
2D structure of Naltrexone 3-acetate
CAS: 111129-14-7
CID: 5491711
Formula: C22H25NO5
MW: 383.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass383.17327290
Monoisotopic Mass383.17327290
Topological Polar Surface Area76.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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