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    CAS 355806-00-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 355806-00-7, Rosuvastatin tert-butyl ester, Ent-rosuvastatin tert-butyl ester, 615263-60-0, (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 (e,3r,5s)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
    Molecular Formula
    C26H36FN3O6S
    Molecular Weight
    537.6  g/mol
    InChI Key
    IJHZGLLGELSZAF-OKLSWEBGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
    2.1.2 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
    2.1.3 InChI Key
    IJHZGLLGELSZAF-OKLSWEBGSA-N
    2.1.4 Canonical SMILES
    CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
    2.1.5 Isomeric SMILES
    CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 355806-00-7

    2. Rosuvastatin Tert-butyl Ester

    3. Ent-rosuvastatin Tert-butyl Ester

    4. 615263-60-0

    5. (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) Methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic Acid Tert-butyl Ester

    6. Tert-butyl (e,3r,5s)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

    7. Schembl1025729

    8. Schembl1025730

    9. Amy4204

    10. Dtxsid10467120

    11. Bcp13063

    12. Mfcd08460212

    13. Zinc67665366

    14. Akos015841661

    15. Akos015896307

    16. Ac-3415

    17. As-15047

    18. Cs-0144285

    19. A24806

    20. D97190

    21. 806b007

    22. J-524818

    23. (3r,5r)-tert-butyl Rosuvastatin (rosuvastatin Impurity)

    24. (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) Methylamino]-pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic Acid Tert-butyl Ester

    25. (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) Methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic Acid Tert-butyl Est

    26. (3r,5s,e)-tert-butyl 7-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

    27. Rel-tert-butyl (3r,5s,e)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

    28. Rel-tert-butyl(3r,5s,e)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

    29. Tert-butyl (3r,5s,6e)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

    30. Tert-butyl (6e)-7-{4-(4-flurophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}(3r,5s)-3,5-dihydroxyhept-6-enoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 537.6 g/mol
    Molecular Formula C26H36FN3O6S
    XLogP32.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count12
    Exact Mass537.23088521 g/mol
    Monoisotopic Mass537.23088521 g/mol
    Topological Polar Surface Area138 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity865
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1