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    Phosphorylated Hexaacyl Disaccharide

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    PharmaCompass
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    2D Structure
    Also known as: 5a35gqs15r, 252042-59-4, Phosphorylated hexaacyl disaccharide, [(2r,3s,4r,5r,6r)-2-(hydroxymethyl)-3-phosphonooxy-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]-6-[(2r,3s,4r,5r)-2,3,4-trihydroxy-6-oxo-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]hexoxy]oxan-4-yl] (3r)-3-tetradecanoyloxytetradecanoate, D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-.beta.-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-, D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-beta-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-
    Molecular Formula
    C96H181N2O21P
    Molecular Weight
    1730.4  g/mol
    InChI Key
    UWZZPPFXKHHIMQ-QXFLKPNTSA-N
    FDA UNII
    5A35GQS15R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-6-[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]hexoxy]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
    2.1.2 InChI
    InChI=1S/C96H181N2O21P/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(104)114-79(67-61-55-49-43-34-28-22-16-10-4)73-85(102)97-82(76-99)92(108)93(109)83(101)78-113-96-91(98-86(103)74-80(68-62-56-50-44-35-29-23-17-11-5)115-88(105)71-65-59-53-47-41-38-32-26-20-14-8-2)95(94(84(77-100)117-96)119-120(110,111)112)118-90(107)75-81(69-63-57-51-45-36-30-24-18-12-6)116-89(106)72-66-60-54-48-42-39-33-27-21-15-9-3/h76,79-84,91-96,100-101,108-109H,7-75,77-78H2,1-6H3,(H,97,102)(H,98,103)(H2,110,111,112)/t79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-/m1/s1
    2.1.3 InChI Key
    UWZZPPFXKHHIMQ-QXFLKPNTSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(C(C(OC1OCC(C(C(C(C=O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)O)O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)O)O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
    2.2 Other Identifiers
    2.2.1 UNII
    5A35GQS15R
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 5a35gqs15r

    2. 252042-59-4

    3. Phosphorylated Hexaacyl Disaccharide

    4. [(2r,3s,4r,5r,6r)-2-(hydroxymethyl)-3-phosphonooxy-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]-6-[(2r,3s,4r,5r)-2,3,4-trihydroxy-6-oxo-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]hexoxy]oxan-4-yl] (3r)-3-tetradecanoyloxytetradecanoate

    5. D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-.beta.-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-

    6. D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-beta-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-

    2.4 Create Date
    2020-01-16
    3 Chemical and Physical Properties
    Molecular Weight 1730.4 g/mol
    Molecular Formula C96H181N2O21P
    XLogP329.1
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count92
    Exact Mass1730.29280262 g/mol
    Monoisotopic Mass1729.28944778 g/mol
    Topological Polar Surface Area347 Ų
    Heavy Atom Count120
    Formal Charge0
    Complexity2500
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1