chempirical

Rosuvastatin methyl ester

C23H30FN3O6SCAS 147118-40-9495.57 g/mol

Open in Covalent MOL file
OOHOHOFNNSOON
AlcoholAlkeneAryl halideEsterSulfonamide

Properties

Molecular formula
C23H30FN3O6S
Molar mass
495.57 g/mol
Exact mass
495.1839 Da
logP
2.49Crippen estimate
Polar surface area
129.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
10
Stereocentres
R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
147118-40-9
SMILES
COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIKey
SUTPUCLJAVPJRS-NDZBKKTDSA-N
InChI
InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3/b11-10+/t17-,18-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-
  • 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, methyl ester, [S-[R*,S*-(E)]]-

Work with Rosuvastatin methyl ester

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

1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate355806-00-783 % similar (3S,5R)-Rosuvastatin1242184-42-480 % similar Rosuvastatin287714-41-480 % similar Rosuvastatin calcium147098-20-276 % 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-acetate289042-12-259 % similar Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate289042-11-158 % similar N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-37-456 % similar N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-36-355 % similar

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

Elsewhere

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