chempirical

(3S,5R)-Rosuvastatin

C22H28FN3O6SCAS 1242184-42-4481.54 g/mol

Open in Covalent MOL file
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AlcoholAlkeneAryl halideCarboxylic acidSulfonamide

Properties

Molecular formula
C22H28FN3O6S
Molar mass
481.54 g/mol
Exact mass
481.1683 Da
logP
2.40Crippen estimate
Polar surface area
140.9 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
10
Stereocentres
R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
1242184-42-4
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
InChIKey
BPRHUIZQVSMCRT-RJCHQFKYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • (3S,5R,6E)-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid

Work with (3S,5R)-Rosuvastatin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rosuvastatin methyl ester147118-40-980 % similar Rosuvastatin calcium147098-20-279 % similar 1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate355806-00-777 % similar Cerivastatin145599-86-659 % similar N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-37-458 % similar 1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate289042-12-256 % similar N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-36-355 % similar Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate289042-11-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Rosuvastatin287714-41-4

Elsewhere

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