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Rosuvastatin EP Impurity J

CAT: 1596-AR-R02081-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R02081-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2226413-62-1
Synonyms
(3R,5S, E) -7- (4- (4-fluorophenyl) -2- ((E) -2- (4- (4-fluorophenyl) -6-isopropyl-2- (N-methylmethylsulfonamido) pyrimidin-5-yl) -N-methylvinylsulfonamido) -6-isopropylpyrimidin-5-yl) -3,5-dihydroxyhept-6-enoic acid
Molecular Formula
C38H44F2N6O8S2
Molecular Weight
814.92
API Name
Rosuvastatin

Chemical Information

(3R,5S,E)-7-(4-(4-Fluorophenyl)-2-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-N-methylvinylsulfonamido)-6-isopropylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid
CAS Number2226413-62-1
PubChem CID125303897
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Molecular FormulaC38H44F2N6O8S2
Molecular Weight814.9
XLogP4.3
Topological Polar Surface Area221
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Heavy Atom Count56
Formal Charge0
Complexity1550
SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)/C=C/C3=C(N=C(N=C3C(C)C)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F
InChI
InChI=1S/C38H44F2N6O8S2/c1-22(2)33-30(17-16-28(47)20-29(48)21-32(49)50)35(24-8-12-26(39)13-9-24)44-38(42-33)46(6)56(53,54)19-18-31-34(23(3)4)41-37(45(5)55(7,51)52)43-36(31)25-10-14-27(40)15-11-25/h8-19,22-23,28-29,47-48H,20-21H2,1-7H3,(H,49,50)/b17-16+,19-18+/t28-,29-/m1/s1
InChIKey
BALDHTCWMSZJGO-KYNKKRBQSA-N
Chemical Structure
2D Structure
2D structure of (3R,5S,E)-7-(4-(4-Fluorophenyl)-2-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-N-methylvinylsulfonamido)-6-isopropylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid
CAS: 2226413-62-1
CID: 125303897
Formula: C38H44F2N6O8S2
MW: 814.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight814.9
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Exact Mass814.26301105
Monoisotopic Mass814.26301105
Topological Polar Surface Area221 Ų
Heavy Atom Count56
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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