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Nalfurafine Impurity 22

CAT: 1299-RM-N012122-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N012122-01Size:10 mg
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CAS Number
152657-10-8
Synonyms
(4R,4aS,7R,7aR,12bS) -3- (cyclopropylmethyl) -7- (methylamino) -1,2,3,4,5,6,7,7a-octahydro-4aH-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol phthalate
Molecular Formula
C21H28N2O3*C8H6O4
Molecular Weight
356.47*166.13
Target Alternative Name
Nalfurafine
Product Name Synonym
(4R,4aS,7R,7aR,12bS) -3- (cyclopropylmethyl) -7- (methylamino) -1,2,3,4,5,6,7,7a-octahydro-4aH-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol phthalate

Chemical Information

Nalfurafine Impurity 22
CAS Number152657-10-8
PubChem CID70220703
IUPAC Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;phthalic acid
Molecular FormulaC29H34N2O7
Molecular Weight522.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity775
SMILES
CN[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O.C1=CC=C(C(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C21H28N2O3.C8H6O4/c1-22-14-6-7-21(25)16-10-13-4-5-15(24)18-17(13)20(21,19(14)26-18)8-9-23(16)11-12-2-3-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-5,12,14,16,19,22,24-25H,2-3,6-11H2,1H3;1-4H,(H,9,10)(H,11,12)/t14-,16-,19+,20+,21-;/m1./s1
InChIKey
GYUBOAKQQQVBLJ-BUCNHKFXSA-N
Chemical Structure
2D Structure
2D structure of Nalfurafine Impurity 22
CAS: 152657-10-8
CID: 70220703
Formula: C29H34N2O7
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass522.23660143
Monoisotopic Mass522.23660143
Topological Polar Surface Area140 Ų
Heavy Atom Count38
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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