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Nalmefene

CAT: 0926-BN36715-02Size: 0.01 gDry Ice: NoHazardous: No
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CAT#:0926-BN36715-02Size:0.01 g
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CAS Number
55096-26-9
MDL Number
MFCD00133650
Smiles
C=C1CC[C@]2 ([C@H]3CC4=C5[C@]2 ([C@H]1OC5=C (C=C4) O) CCN3CC6CC6) O
Molecular Formula
C21H25NO3
Molecular Weight
339.43 g/mol
Controlled
No

Chemical Information

Nalmefene

Nalmefene is a morphinane alkaloid.

CAS Number55096-26-9
PubChem CID5284594
IUPAC Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Molecular FormulaC21H25NO3
Molecular Weight339.4
XLogP2.7
Topological Polar Surface Area52.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity618
SMILES
C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O
InChI
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1
InChIKey
WJBLNOPPDWQMCH-MBPVOVBZSA-N
Chemical Structure
2D Structure
2D structure of Nalmefene
CAS: 55096-26-9
CID: 5284594
Formula: C21H25NO3
MW: 339.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.4
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass339.18344366
Monoisotopic Mass339.18344366
Topological Polar Surface Area52.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity618
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

Alternative Products

CatalogName
017962Nalmefene
HY-107744RNalmefene (Standard)
MBS8006115-01Nalmefene HCl
TRC-N284402-1MGNalmefene-d3
GTR19257407-01Nalmefene hydrochloride
CS-CX-00699Nalmefene-D7
RM-N130622-01Nalmefene-D4

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