1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate

C₂₆H₃₆FN₃O₆SCAS 355806-00-7537.65 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Ester Sulfonamide

Properties

Molecular formula: C₂₆H₃₆FN₃O₆S
Molar mass: 537.65 g/mol
Exact mass: 537.2309 Da
logP: 3.66Crippen estimate
Polar surface area: 129.9 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 10
Stereocentres: S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

355806-00-7

SMILES

CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C

InChIKey

IJHZGLLGELSZAF-OKLSWEBGSA-N

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

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

Names and synonyms

5 names

6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, 1,1-dimethylethyl ester, (3R,5S,6E)-
(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl)methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl ester
tert-Butyl rosuvastatin
tert-Butyl (6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoate
Rosuvastatin tert-butyl ester

Work with 1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate

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

Elsewhere

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