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    Methylcellulose API

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: E461, Chebi:53448, 4-o-[4-o-(2-o,3-o,4-o,6-o-tetramethyl-beta-d-glucopyranosyl)-2-o,3-o,6-o-trimethyl-beta-d-glucopyranosyl]-1-o,2-o,3-o,6-o-tetramethyl-beta-d-glucopyranose
    Molecular Formula
    C29H54O16
    Molecular Weight
    658.7  g/mol
    InChI Key
    LNAZSHAWQACDHT-XIYTZBAFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane
    2.1.2 InChI
    InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1
    2.1.3 InChI Key
    LNAZSHAWQACDHT-XIYTZBAFSA-N
    2.1.4 Canonical SMILES
    COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC3C(OC(C(C3OC)OC)OC)COC)COC)OC)OC)OC
    2.1.5 Isomeric SMILES
    COC[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)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)OC)OC)COC)COC)OC)OC)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. E461

    2. Chebi:53448

    3. 4-o-[4-o-(2-o,3-o,4-o,6-o-tetramethyl-beta-d-glucopyranosyl)-2-o,3-o,6-o-trimethyl-beta-d-glucopyranosyl]-1-o,2-o,3-o,6-o-tetramethyl-beta-d-glucopyranose

    2.3 Create Date
    2009-11-19
    3 Chemical and Physical Properties
    Molecular Weight 658.7 g/mol
    Molecular Formula C29H54O16
    XLogP3-1.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count18
    Exact Mass658.34118563 g/mol
    Monoisotopic Mass658.34118563 g/mol
    Topological Polar Surface Area148 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity810
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1