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Methyl-5a-naltrexol Bromide

CAT: 0572-TRC-M315860-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M315860-50MGSize:50 mg
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CAS Number
1067643-17-7
Synonyms
(5α,6α)-17-(Cyclopropylmethyl)-4,5-epoxy-3,6,14-trihydroxy-17-methylmorphinanium Bromide;
Hazard Statement
Harmful if swallowed
Smiles
O[C@@]1(CC[C@H](O)[C@]2([H])OC3=C4O)[C@]52C3=C(C=C4)C[C@@]1([H])[N+](C)(CC6CC6)CC5.[Br-]
Molecular Formula
C21H28NO4 . Br
Molecular Weight
438.36
InChI
InChI=1S/C21H27NO4.BrH/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;/h4-5,12,15-16,19,24-25H,2-3,6-11H2,1H3;1H/t15-,16+,19-,20-,21+,22?;/m0./s1
Additionnal Information
IUPAC name: (4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-3-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide

Chemical Information

Methyl-5a-naltrexol Bromide
CAS Number1067643-17-7
PubChem CID24969260
IUPAC Name(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
Molecular FormulaC21H28BrNO4
Molecular Weight438.4
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity625
SMILES
C[N+]1(CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O)CC6CC6.[Br-]
InChI
InChI=1S/C21H27NO4.BrH/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;/h4-5,12,15-16,19,24-25H,2-3,6-11H2,1H3;1H/t15-,16+,19-,20-,21+,22?;/m0./s1
InChIKey
PMMRTHFXPXTHGU-IDEBHUSBSA-N
Chemical Structure
2D Structure
2D structure of Methyl-5a-naltrexol Bromide
CAS: 1067643-17-7
CID: 24969260
Formula: C21H28BrNO4
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass437.12017
Monoisotopic Mass437.12017
Topological Polar Surface Area69.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity625
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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