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Suanfarma Suanfarma

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    Technical details about Sovriad, learn more about the structure, uses, toxicity, action, side effects and more

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    Sovriad

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Simeprevir sodium (jan), Olysio (tn), 1241946-89-3, D10469
    Molecular Formula
    C38H46N5NaO7S2
    Molecular Weight
    771.9  g/mol
    InChI Key
    LLXQGDWGCCKOQP-BAPFGCHTSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;cyclopropylsulfonyl-[(1R,4R,6R,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]azanide
    2.1.2 InChI
    InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24+,27+,28+,38+;/m0./s1
    2.1.3 InChI Key
    LLXQGDWGCCKOQP-BAPFGCHTSA-M
    2.1.4 Canonical SMILES
    CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]
    2.1.5 Isomeric SMILES
    CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@H]5C[C@]5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Simeprevir Sodium (jan)

    2. Olysio (tn)

    3. 1241946-89-3

    4. D10469

    2.3 Create Date
    2014-02-14
    3 Chemical and Physical Properties
    Molecular Weight 771.9 g/mol
    Molecular Formula C38H46N5NaO7S2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass771.27363545 g/mol
    Monoisotopic Mass771.27363545 g/mol
    Topological Polar Surface Area183 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1490
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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