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(3S,5R) -Rosuvastatin

CAT: 0013-GTR19206630-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206630-01Size:25 mg
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Description
(3S,5R) -Rosuvastatin is the (3R,5R) -enantiomer of Rosuvastatin, a potent and competitive HMG-CoA reductase inhibitor with an IC50 of 11 nM. This active pharmaceutical ingredient is widely used in biochemical research to study cholesterol biosynthesis and statin mechanisms in both in vitro enzyme assays and in vivo pharmacological models.
CAS Number
1242184-42-4
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery
Smiles
C (=C/[C@@H] (C[C@@H] (CC (O) =O) O) O) \C=1C (=NC (N (S (C) (=O) =O) C) =NC1C (C) C) C2=CC=C (F) C=C2
Molecular Formula
C22H28FN3O6S
Molecular Weight
481.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S,5R,6E)-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid
CAS Number1242184-42-4
PubChem CID12136803
IUPAC Name(E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Molecular FormulaC22H28FN3O6S
Molecular Weight481.5
XLogP1.6
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity767
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
InChI
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m0/s1
InChIKey
BPRHUIZQVSMCRT-RJCHQFKYSA-N
Chemical Structure
2D Structure
2D structure of (3S,5R,6E)-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid
CAS: 1242184-42-4
CID: 12136803
Formula: C22H28FN3O6S
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass481.16828496
Monoisotopic Mass481.16828496
Topological Polar Surface Area149 Ų
Heavy Atom Count33
Formal Charge0
Complexity767
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

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