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    GC4711

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    2D Structure
    Also known as: Gc-4419 dipropionate, Bis-propionato(gc4419), Fw5t90vm32, Gc4711, Gc-4711, Rucosopasem manganese
    Molecular Formula
    C27H45MnN5O4
    Molecular Weight
    558.6  g/mol
    InChI Key
    AVSNGWGGPXFPQX-NDOCQCNASA-L
    FDA UNII
    FW5T90VM32
    Rucosopasem Manganese is a mimetic of the enzyme superoxide dismutase (SOD) that may potentially be used to increase the anti-cancer efficacy of stereotactic body radiation therapy (SBRT). Upon administration, rucosopasem manganese may mimic native SODs and catalyze the formation of molecular oxygen and hydrogen peroxide from the burst of superoxide anion present in the irradiated tissues upon radiation. As hydrogen peroxide is less toxic than superoxide to normal tissues, but more toxic to cancer cells, this may increase the anti-cancer efficacy of SBRT and decrease its damage to normal tissues.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    manganese(2+);(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;propanoate
    2.1.2 InChI
    InChI=1S/C21H35N5.2C3H6O2.Mn/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20;2*1-2-3(4)5;/h5-7,18-25H,1-4,8-15H2;2*2H2,1H3,(H,4,5);/q;;;+2/p-2/t18-,19-,20-,21-;;;/m0.../s1
    2.1.3 InChI Key
    AVSNGWGGPXFPQX-NDOCQCNASA-L
    2.1.4 Canonical SMILES
    CCC(=O)[O-].CCC(=O)[O-].C1CCC2C(C1)NCCNC3CCCCC3NCC4=CC=CC(=N4)CN2.[Mn+2]
    2.1.5 Isomeric SMILES
    CCC(=O)[O-].CCC(=O)[O-].C1CC[C@H]2[C@H](C1)NCCN[C@H]3CCCC[C@@H]3NCC4=CC=CC(=N4)CN2.[Mn+2]
    2.2 Other Identifiers
    2.2.1 UNII
    FW5T90VM32
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Gc-4419 Dipropionate

    2. Bis-propionato(gc4419)

    3. Fw5t90vm32

    4. Gc4711

    5. Gc-4711

    6. Rucosopasem Manganese

    7. Manganese(ii), Bis-propionato((4as,13as,17as,21as)-1,2,3,4,4a,5,6,12,13,13a,14,15,16,17,17a,18,19,20,21,21a-eicosahydro-11,7-nitrilo-7h-dibenzo(b,h)(1,4,7,10)tetraaza-cycloheptadecine-kn5,kn13,kn18,kn21,kn22)-,

    8. 2081067-45-8

    9. Unii-fw5t90vm32

    10. Rucosopasem Manganese [inn]

    11. 2248030-85-3

    12. Manganese, ((4as,13as,17as,21as)-1,2,3,4,4a,5,6,12,13,13a,14,15,16,17,17a,18,19,20,21,21a-eicosahydro-11,7-nitrilo-7h-dibenzo(b,h)(1,4,7,10)tetraazacycloheptadecine-.kappa.n5,.kappa.n13,.kappa.n18,.kappa.n21,.kappa.n22)bis(propanoato-.kappa.o)-, (pb-7-11-2344'3')

    2.4 Create Date
    2017-10-17
    3 Chemical and Physical Properties
    Molecular Weight 558.6 g/mol
    Molecular Formula C27H45MnN5O4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count0
    Exact Mass558.285198 g/mol
    Monoisotopic Mass558.285198 g/mol
    Topological Polar Surface Area141 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity416
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4