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    Mls006010119

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Simvastatin ammonium salt, 139893-43-9, Simvastatin hydroxy acid ammonium salt, (3s,5s)-simvastatin hydroxy acid ammonium salt, 1-naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, ammonium salt (1:1), (betar,deltar,1s,2s,6r,8s,8ar)-, (3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid ammonium salt (tenivastatin ammonium salt)
    Molecular Formula
    C25H43NO6
    Molecular Weight
    453.6  g/mol
    InChI Key
    FFPDWNBTEIXJJF-OKDJMAGBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;azane
    2.1.2 InChI
    InChI=1S/C25H40O6.H3N/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);1H3/t15-,16-,18+,19+,20-,21-,23-;/m0./s1
    2.1.3 InChI Key
    FFPDWNBTEIXJJF-OKDJMAGBSA-N
    2.1.4 Canonical SMILES
    CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C.N
    2.1.5 Isomeric SMILES
    CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C.N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Simvastatin Ammonium Salt

    2. 139893-43-9

    3. Simvastatin Hydroxy Acid Ammonium Salt

    4. (3s,5s)-simvastatin Hydroxy Acid Ammonium Salt

    5. 1-naphthaleneheptanoic Acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, Ammonium Salt (1:1), (betar,deltar,1s,2s,6r,8s,8ar)-

    6. (3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic Acid Ammonium Salt (tenivastatin Ammonium Salt)

    7. Tenivastatin Ammonium Salt

    8. Mls006010119

    9. Akos025149640

    10. Smr004701253

    11. Q27266499

    12. (3r,5r)-7-((1s,2s,6r,8s,8ar)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoic Acid, Ammonia Salt

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 453.6 g/mol
    Molecular Formula C25H43NO6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass453.30903809 g/mol
    Monoisotopic Mass453.30903809 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity694
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2