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Nalfurafine Impurity 4

CAT: 1299-RM-N012104-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N012104-01Size:10 mg
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CAS Number
163712-68-3
Synonyms
(Z) -N- ((4R,4aS,7R,7aR,12bS) -3- (cyclopropylmethyl) -4a,9-dihydroxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) -3- (furan-3-yl) -N-methylacrylamide
Molecular Formula
C28H32N2O5
Molecular Weight
476.56
Target Alternative Name
Nalfurafine
Product Name Synonym
(Z) -N- ((4R,4aS,7R,7aR,12bS) -3- (cyclopropylmethyl) -4a,9-dihydroxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) -3- (furan-3-yl) -N-methylacrylamide

Chemical Information

2Z-Nalfurafine
CAS Number163712-68-3
PubChem CID131667929
IUPAC Name(Z)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
Molecular FormulaC28H32N2O5
Molecular Weight476.6
XLogP1
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity893
SMILES
CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C\C7=COC=C7
InChI
InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4-/t20-,22-,26+,27+,28-/m1/s1
InChIKey
XGZZHZMWIXFATA-VQNNHZPYSA-N
Chemical Structure
2D Structure
2D structure of 2Z-Nalfurafine
CAS: 163712-68-3
CID: 131667929
Formula: C28H32N2O5
MW: 476.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.6
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass476.23112213
Monoisotopic Mass476.23112213
Topological Polar Surface Area86.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity893
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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