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    Kitasamycin Tartrate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2-((4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-(((2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-(((2r,5s,6r)-5-hydroxy-4,4,6-trimethyltetrahydro-2h-pyran-2-yl)oxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl)acetaldehyde 2,3-dihydroxysuccinate, Einecs 253-442-3, Unii-ipn75md9dr, Ipn75md9dr, Kitasamycin tartrate [jan], Leucomycin, (r-(r*,r*))-2,3-dihydroxybutanedioate (salt)
    Molecular Formula
    C40H67NO18
    Molecular Weight
    850.0  g/mol
    InChI Key
    LCDBILLRZFJKMN-RKYMYSRXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3-dihydroxybutanedioic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
    2.1.2 InChI
    InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)/b11-10+,14-12+;/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+;/m1./s1
    2.1.3 InChI Key
    LCDBILLRZFJKMN-RKYMYSRXSA-N
    2.1.4 Canonical SMILES
    CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)C)N(C)C)O)CC=O)C)O.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@@H]3CC([C@@H]([C@H](O3)C)O)(C)C)N(C)C)O)CC=O)C)O.C(C(C(=O)O)O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2-((4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-(((2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-(((2r,5s,6r)-5-hydroxy-4,4,6-trimethyltetrahydro-2h-pyran-2-yl)oxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl)acetaldehyde 2,3-dihydroxysuccinate

    2. Einecs 253-442-3

    3. Unii-ipn75md9dr

    4. Ipn75md9dr

    5. Kitasamycin Tartrate [jan]

    6. Leucomycin, (r-(r*,r*))-2,3-dihydroxybutanedioate (salt)

    7. 2,3-dihydroxybutanedioic Acid;2-[(4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-[(2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-[(2r,5s,6r)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 850.0 g/mol
    Molecular Formula C40H67NO18
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count11
    Exact Mass849.43581429 g/mol
    Monoisotopic Mass849.43581429 g/mol
    Topological Polar Surface Area289 Ų
    Heavy Atom Count59
    Formal Charge0
    Complexity1230
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2