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    Technical details about Squalamine phosphate, learn more about the structure, uses, toxicity, action, side effects and more

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    Squalamine phosphate

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    2D Structure
    Also known as:
    Molecular Formula
    C34H65N3O9PS-3
    Molecular Weight
    722.9  g/mol
    InChI Key
    DEZHAYSHVOQPPI-VLHVCALYSA-K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;phosphate
    2.1.2 InChI
    InChI=1S/C34H65N3O5S.H3O4P/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35;1-5(2,3)4/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);(H3,1,2,3,4)/p-3/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-;/m1./s1
    2.1.3 InChI Key
    DEZHAYSHVOQPPI-VLHVCALYSA-K
    2.1.4 Canonical SMILES
    CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O.[O-]P(=O)([O-])[O-]
    2.1.5 Isomeric SMILES
    C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C.[O-]P(=O)([O-])[O-]
    2.2 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 722.9 g/mol
    Molecular Formula C34H65N3O9PS-3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count16
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area229
    Heavy Atom Count48
    Formal Charge-3
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2