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Rosuvastatin Impurity 54

CAT: 1299-RM-R192254-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R192254-01Size:10 mg
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CAS Number
2185805-16-5
Synonyms
(3S,5S, E) -tert-butyl 7- (4- (4-fluorophenyl) -6-isopropyl-2- (N-methylmethylsulfonamido) pyrimidin-5-yl) -3,5-dihydroxyhept-6-enoate
Molecular Formula
C26H36FN3O6S
Molecular Weight
537.64
Target Alternative Name
Rosuvastatin
Product Name Synonym
(3S,5S, E) -tert-butyl 7- (4- (4-fluorophenyl) -6-isopropyl-2- (N-methylmethylsulfonamido) pyrimidin-5-yl) -3,5-dihydroxyhept-6-enoate

Chemical Information

Rosuvastatin Impurity 54
CAS Number2185805-16-5
PubChem CID124580963
IUPAC Nametert-butyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
Molecular FormulaC26H36FN3O6S
Molecular Weight537.6
XLogP2.9
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity865
SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C26H36FN3O6S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20+/m1/s1
InChIKey
IJHZGLLGELSZAF-PVAZVXKLSA-N
Chemical Structure
2D Structure
2D structure of Rosuvastatin Impurity 54
CAS: 2185805-16-5
CID: 124580963
Formula: C26H36FN3O6S
MW: 537.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight537.6
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass537.23088521
Monoisotopic Mass537.23088521
Topological Polar Surface Area138 Ų
Heavy Atom Count37
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes