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Nalfurafine Impurity 30

CAT: 1299-RM-N012130-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N012130-01Size:10 mg
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CAS Number
152658-02-1
Synonyms
(E) -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-2-yl) -N-methylacrylamide
Molecular Formula
C28H32N2O5
Molecular Weight
476.57
Target Alternative Name
Nalfurafine
Product Name Synonym
(E) -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-2-yl) -N-methylacrylamide

Chemical Information

(2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]-3-(furan-2-yl)-N-methylprop-2-enamide
CAS Number152658-02-1
PubChem CID44588748
IUPAC Name(E)-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-2-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=CC=CO7
InChI
InChI=1S/C28H32N2O5/c1-29(23(32)9-7-19-3-2-14-34-19)20-10-11-28(33)22-15-18-6-8-21(31)25-24(18)27(28,26(20)35-25)12-13-30(22)16-17-4-5-17/h2-3,6-9,14,17,20,22,26,31,33H,4-5,10-13,15-16H2,1H3/b9-7+/t20-,22-,26+,27+,28-/m1/s1
InChIKey
VJGYEDILSGGSMK-NUINQRJCSA-N
Chemical Structure
2D Structure
2D structure of (2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]-3-(furan-2-yl)-N-methylprop-2-enamide
CAS: 152658-02-1
CID: 44588748
Formula: C28H32N2O5
MW: 476.6
Interactive 3D Structure
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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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