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Methylnaltrexone

CAT: 1299-RM-N201130-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N201130-04Size:100 mg
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CAS Number
83387-25-1
Synonyms
(4R,4aS,7aR,12bS) -3- (cyclopropylmethyl) -4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide
Molecular Formula
C21H26BrNO4
Molecular Weight
436.35
Target Alternative Name
Naltrexon
Product Name Synonym
(4R,4aS,7aR,12bS) -3- (cyclopropylmethyl) -4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide

Chemical Information

Methylnaltrexone

Methylnaltrexone is a member of phenanthrenes.

CAS Number83387-25-1
PubChem CID5361918
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
Molecular FormulaC21H26NO4+
Molecular Weight356.4
XLogP1.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge1
Complexity664
SMILES
C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6
InChI
InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
InChIKey
JVLBPIPGETUEET-GAAHOAFPSA-O
Chemical Structure
2D Structure
2D structure of Methylnaltrexone
CAS: 83387-25-1
CID: 5361918
Formula: C21H26NO4+
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass356.18618331
Monoisotopic Mass356.18618331
Topological Polar Surface Area66.8 Ų
Heavy Atom Count26
Formal Charge1
Complexity664
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

Alternative Products

CatalogName
GTR19211356-01Methylnaltrexone
T40845Methylnaltrexone iodide
T68358-01(R) -Methylnaltrexone
C02236-5mgMethylnaltrexone bromide
CS-T-103730Methylnaltrexone D5
TRC-M275369-25MGMethylnaltrexone D6
TRC-M275349-25MGMethylnaltrexone D4
MBS5810921(R)-Methylnaltrexone

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