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    Technical details about 1 2-Dipalmitoyl-Sn-Glycero-3-Phosphoethanolamine, learn more about the structure, uses, toxicity, action, side effects and more

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    1 2-Dipalmitoyl-Sn-Glycero-3-Phosphoethanolamine

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

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    2D Structure
    Also known as: 384835-54-5, Sodium;2-[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl [(2r)-2,3-di(hexadecanoyloxy)propyl] phosphate, Dtxsid20677177, 16:0 biotinyl pe, 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-n-(biotinyl) (sodium salt), powder
    Molecular Formula
    C47H87N3NaO10PS
    Molecular Weight
    940.2  g/mol
    InChI Key
    ZBLHTNMJPDLJFU-DISIHPEUSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
    2.1.2 InChI
    InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1
    2.1.3 InChI Key
    ZBLHTNMJPDLJFU-DISIHPEUSA-M
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+]
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 384835-54-5

    2. Sodium;2-[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl [(2r)-2,3-di(hexadecanoyloxy)propyl] Phosphate

    3. Dtxsid20677177

    4. 16:0 Biotinyl Pe, 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-n-(biotinyl) (sodium Salt), Powder

    2.3 Create Date
    2010-10-08
    3 Chemical and Physical Properties
    Molecular Weight 940.2 g/mol
    Molecular Formula C47H87N3NaO10PS
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count45
    Exact Mass939.57474843 g/mol
    Monoisotopic Mass939.57474843 g/mol
    Topological Polar Surface Area207 Ų
    Heavy Atom Count63
    Formal Charge0
    Complexity1240
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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