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    TXONSEMUKVZUON-SYVFVGEFSA-N

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Vinflunine tartrate, 1201898-17-0, (2r,3r)-2,3-dihydroxybutanedioic acid;methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-4-[(12s,14r,16r)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate, Dtxsid00692888, Pubchem_53245637, S2209
    Molecular Formula
    C49H60F2N4O14
    Molecular Weight
    967.0  g/mol
    InChI Key
    TXONSEMUKVZUON-SYVFVGEFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
    2.1.2 InChI
    InChI=1S/C45H54F2N4O8.C4H6O6/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44;5-1(3(7)8)2(6)4(9)10/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t26-,27-,36+,37-,38-,42-,43-,44+,45+;1-,2-/m11/s1
    2.1.3 InChI Key
    TXONSEMUKVZUON-SYVFVGEFSA-N
    2.1.4 Canonical SMILES
    CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@H]7C[C@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Vinflunine Tartrate

    2. 1201898-17-0

    3. (2r,3r)-2,3-dihydroxybutanedioic Acid;methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-4-[(12s,14r,16r)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

    4. Dtxsid00692888

    5. Pubchem_53245637

    6. S2209

    2.3 Create Date
    2011-07-15
    3 Chemical and Physical Properties
    Molecular Weight 967.0 g/mol
    Molecular Formula C49H60F2N4O14
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count13
    Exact Mass966.40740892 g/mol
    Monoisotopic Mass966.40740892 g/mol
    Topological Polar Surface Area249 Ų
    Heavy Atom Count69
    Formal Charge0
    Complexity1850
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2