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    Cellulose Triacetate

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Triacetylcellulose, 9012-09-3, Beta-cellotriose undecaacetate, Chebi:53498, Zinc169639103
    Molecular Formula
    C40H54O27
    Molecular Weight
    966.8  g/mol
    InChI Key
    NNLVGZFZQQXQNW-ADJNRHBOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
    2.1.2 InChI
    InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1
    2.1.3 InChI Key
    NNLVGZFZQQXQNW-ADJNRHBOSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
    2.1.5 Isomeric SMILES
    CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Triacetylcellulose

    2.2.2 Depositor-Supplied Synonyms

    1. Triacetylcellulose

    2. 9012-09-3

    3. Beta-cellotriose Undecaacetate

    4. Chebi:53498

    5. Zinc169639103

    2.3 Create Date
    2009-11-19
    3 Chemical and Physical Properties
    Molecular Weight 966.8 g/mol
    Molecular Formula C40H54O27
    XLogP3-1.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count27
    Rotatable Bond Count29
    Exact Mass966.28524644 g/mol
    Monoisotopic Mass966.28524644 g/mol
    Topological Polar Surface Area335 Ų
    Heavy Atom Count67
    Formal Charge0
    Complexity1850
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Indicators and Reagents

    Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)