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    Sucrose Distearate

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    PharmaCompass
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    2D Structure
    Also known as: Einecs 248-317-5, [(2s,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] octadecanoate, Schembl285607, Unii-33x4x4b90s, Dtxsid00181661, 33x4x4b90s
    Molecular Formula
    C48H90O13
    Molecular Weight
    875.2  g/mol
    InChI Key
    MZNXRHOLDWQYRX-CBKJUIDTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] octadecanoate
    2.1.2 InChI
    InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(52)58-46-44(56)42(54)38(35-49)60-48(46,47(37-51)45(57)43(55)39(36-50)59-47)61-41(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51,54-57H,3-37H2,1-2H3/t38-,39-,42-,43-,44+,45+,46-,47+,48+/m1/s1
    2.1.3 InChI Key
    MZNXRHOLDWQYRX-CBKJUIDTSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1(C2(C(C(C(O2)CO)O)O)CO)OC(=O)CCCCCCCCCCCCCCCCC)CO)O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)CCCCCCCCCCCCCCCCC)CO)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Sucrose Distearate

    2.2.2 Depositor-Supplied Synonyms

    1. Einecs 248-317-5

    2. [(2s,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] Octadecanoate

    3. Schembl285607

    4. Unii-33x4x4b90s

    5. Dtxsid00181661

    6. 33x4x4b90s

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 875.2 g/mol
    Molecular Formula C48H90O13
    XLogP313.3
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count40
    Exact Mass874.63814292 g/mol
    Monoisotopic Mass874.63814292 g/mol
    Topological Polar Surface Area213 Ų
    Heavy Atom Count61
    Formal Charge0
    Complexity1110
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1