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Naloxone Impurity 37

CAT: 1299-RM-N011365-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N011365-01Size:10 mg
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CAS Number
3075674-22-2
Synonyms
(4R,4aS,6aR,11bS) -3-allyl-4a,6,8-trihydroxy-1,2,3,4,4a,5,6,6a-octahydro-4,11-methanobenzofuro[3',2':2,3]cyclopenta[1,2-c]pyridine-6-carboxylic acid
Molecular Formula
C19H21NO6
Molecular Weight
359.38
Target Alternative Name
Naloxone

Chemical Information

Naltrexone impurity 65
CAS Number3075674-22-2
PubChem CID178875284
IUPAC Name(1S,2S,5R,13R)-2,4,8-trihydroxy-14-prop-2-enyl-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene-4-carboxylic acid
Molecular FormulaC19H21NO6
Molecular Weight359.4
XLogP-3.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity670
SMILES
C=CCN1CC[C@]23[C@@H]4C(C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)(C(=O)O)O
InChI
InChI=1S/C19H21NO6/c1-2-6-20-7-5-17-13-10-3-4-11(21)14(13)26-15(17)18(24,16(22)23)9-19(17,25)12(20)8-10/h2-4,12,15,21,24-25H,1,5-9H2,(H,22,23)/t12-,15-,17+,18?,19-/m1/s1
InChIKey
BSIRQHJQDFRESF-PYIZBYFJSA-N
Chemical Structure
2D Structure
2D structure of Naltrexone impurity 65
CAS: 3075674-22-2
CID: 178875284
Formula: C19H21NO6
MW: 359.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.4
XLogP3-3.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass359.13688739
Monoisotopic Mass359.13688739
Topological Polar Surface Area110 Ų
Heavy Atom Count26
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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