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Naloxone EP Impurity B

CAT: 1299-RM-N011302-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N011302-01Size:10 mg
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CAS Number
1352085-46-1
Synonyms
(4R,4aS,7aR,12bS) -3-allyl-9- (allyloxy) -4a-hydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7 (7aH) -one
Molecular Formula
C22H25NO4
Molecular Weight
367.44
Target Alternative Name
Naloxone
Product Name Synonym
(4R,4aS,7aR,12bS) -3-allyl-9- (allyloxy) -4a-hydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7 (7aH) -one

Chemical Information

3-O-Allylnaloxone
CAS Number1352085-46-1
PubChem CID89517112
IUPAC Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-prop-2-enoxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular FormulaC22H25NO4
Molecular Weight367.4
XLogP3.1
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity665
SMILES
C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OCC=C)O4)O
InChI
InChI=1S/C22H25NO4/c1-3-10-23-11-9-21-18-14-5-6-16(26-12-4-2)19(18)27-20(21)15(24)7-8-22(21,25)17(23)13-14/h3-6,17,20,25H,1-2,7-13H2/t17-,20+,21+,22-/m1/s1
InChIKey
IDDUCSVQXOGMNE-KDXIVRHGSA-N
Chemical Structure
2D Structure
2D structure of 3-O-Allylnaloxone
CAS: 1352085-46-1
CID: 89517112
Formula: C22H25NO4
MW: 367.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass367.17835828
Monoisotopic Mass367.17835828
Topological Polar Surface Area59 Ų
Heavy Atom Count27
Formal Charge0
Complexity665
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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