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    CAS 129332-29-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 129332-29-2, Fluvastatin tert-butyl ester, Tert-butyl (e)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate, Fluvastatin related compound b, Schembl557746, Schembl557747
    Molecular Formula
    C28H34FNO4
    Molecular Weight
    467.6  g/mol
    InChI Key
    USGKHYXJISAYPE-CCEZHUSRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
    2.1.2 InChI
    InChI=1S/C28H34FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21-22,31-32H,16-17H2,1-5H3/b15-14+
    2.1.3 InChI Key
    USGKHYXJISAYPE-CCEZHUSRSA-N
    2.1.4 Canonical SMILES
    CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C3=CC=C(C=C3)F
    2.1.5 Isomeric SMILES
    CC(C)N1C2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)OC(C)(C)C)O)O)C3=CC=C(C=C3)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 129332-29-2

    2. Fluvastatin Tert-butyl Ester

    3. Tert-butyl (e)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

    4. Fluvastatin Related Compound B

    5. Schembl557746

    6. Schembl557747

    7. 1,1-dimethylethyl (3rs,5sr,6e)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-3,5-dihydroxyhept-6-enoate (fluvastatin Tert-butyl Ester)

    8. Bcp14255

    9. Akos015897007

    10. Ac-6853

    11. 934t968

    12. T-butyl(e)-3,5-dihydroxy-7-[3-(4-fluorophenyl)-1-methylethyl-indol-2-yl]-6-heptenoate

    13. 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid 1,1-dimethylethyl Ester

    14. Tbbutyl(e)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-6-heptenoate

    15. Tert-butyl (e)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethylindol-2'-yl)hept-6-enoate

    16. Tert-butyl (e)-3,5-dihydroxy-7-[3\'-(4\'\'-fluorophenyl)-1\'-methylethyl-indol-2\'-yl]-6-heptenoate

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 467.6 g/mol
    Molecular Formula C28H34FNO4
    XLogP34.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count10
    Exact Mass467.24718673 g/mol
    Monoisotopic Mass467.24718673 g/mol
    Topological Polar Surface Area71.7 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity682
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1