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    Pegfilgrastim
    Also known as:
    Molecular Formula
    C27H46N4O19
    Molecular Weight
    730.7  g/mol
    InChI Key
    GAQMWPRWVIGRRV-IVDGIBIRSA-N
    1 2D Structure

    Pegfilgrastim

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[[2-(2-methoxyethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C27H46N4O19/c1-10(16(28)23(40)41)48-24-18(30-11(2)33)21(39)20(38)14(49-24)9-47-27(25(42)43)6-12(34)17(22(50-27)19(37)13(35)8-32)31-15(36)7-29-26(44)46-5-4-45-3/h10,12-14,16-22,24,32,34-35,37-39H,4-9,28H2,1-3H3,(H,29,44)(H,30,33)(H,31,36)(H,40,41)(H,42,43)/t10-,12+,13-,14-,16+,17-,18-,19-,20+,21-,22-,24+,27-/m1/s1
    2.1.3 InChI Key
    GAQMWPRWVIGRRV-IVDGIBIRSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)O)N)OC1C(C(C(C(O1)COC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)CNC(=O)OCCOC)O)C(=O)O)O)O)NC(=O)C
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CNC(=O)OCCOC)O)C(=O)O)O)O)NC(=O)C
    2.2 Create Date
    2013-02-04
    3 Chemical and Physical Properties
    Molecular Weight 730.7 g/mol
    Molecular Formula C27H46N4O19
    XLogP3-8.6
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count19
    Exact Mass730.27562525 g/mol
    Monoisotopic Mass730.27562525 g/mol
    Topological Polar Surface Area365 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1170
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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