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Suanfarma Suanfarma

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

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    Endotoxin

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    REF. STANDARDS & IMPURITIES

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    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: Chembl3351088
    Molecular Formula
    C93H175N2O21P
    Molecular Weight
    1688.4  g/mol
    InChI Key
    HSNYRLYFFRIIEC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [6-[3-(3-dodecanoyloxytetradecanoylamino)-6-(hydroxymethyl)-5-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxy-2-hydroxy-3-(3-hydroxytetradecanoylamino)oxan-4-yl] 3-hydroxytetradecanoate
    2.1.2 InChI
    InChI=1S/C93H175N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(102)110-78(66-60-54-48-42-35-29-23-17-11-5)72-86(104)113-91-89(95-82(100)71-77(65-59-53-47-41-34-28-22-16-10-4)109-83(101)67-61-55-49-43-36-30-24-18-12-6)93(112-80(74-96)90(91)116-117(106,107)108)115-87-73-79(111-85(103)70-76(98)64-58-52-46-40-33-27-21-15-9-3)88(92(105)114-87)94-81(99)69-75(97)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-93,96-98,105H,7-74H2,1-6H3,(H,94,99)(H,95,100)(H2,106,107,108)
    2.1.3 InChI Key
    HSNYRLYFFRIIEC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)CO)OC2CC(C(C(O2)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl3351088

    2.3 Create Date
    2009-11-19
    3 Chemical and Physical Properties
    Molecular Weight 1688.4 g/mol
    Molecular Formula C93H175N2O21P
    XLogP328.5
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count85
    Exact Mass1687.24249759 g/mol
    Monoisotopic Mass1687.24249759 g/mol
    Topological Polar Surface Area339 Ų
    Heavy Atom Count117
    Formal Charge0
    Complexity2460
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count13
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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