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  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight917.18372 [g/mol]
    Molecular FormulaC58H68N4O6
    XLogP11.7
    H-Bond Donor4
    H-Bond Acceptor8
    Rotatable Bond Count12
    Tautomer Count66
    Exact Mass916.513886
    MonoIsotopic Mass916.513886
    Topological Polar Surface Area142
    Heavy Atom Count68
    Formal Charge0
    Complexity1750
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count8
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count3
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: N-[(3-hydroxy-13-methyl-7,8,9,11,12,14,15,
    16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-2-[4-[4-[4-
    [2-[2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,
    16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)hydrazinyl]-2-
    oxoethoxy]phenyl]hex-3-en-3-yl]phenoxy]acetamide
    Canonical SMILES: CCC(=C(CC)C1=CC=C(C=C1)OCC(=O)NN=C2CCC3C2(CCC4C3CCC5=C4C=CC(=C5)O)C)C6=
    CC=C(C=C6)OCC(=O)NN=C7CCC8C7(CCC9C8CCC1=C9C=CC(=C1)O)C
    InChI: InChI=1/C58H68N4O6/c1-5-43(35-7-15-41(16-8-35)67-33-55(65)61-59-53-25-
    23-51-49-19-11-37-31-39(63)13-21-45(37)47(49)27-29-57(51,
    53)3)44(6-2)36-9-17-42(18-10-36)68-34-56(66)62-60-54-26-24-52-50-20-12-
    38-32-40(64)14-22-46(38)48(50)28-30-58(52,54)4/h7-10,13-18,21-22,31-32,
    47-52,63-64H,5-6,11-12,19-20,23-30,33-34H2,1-4H3,(H,61,65)(H,62,
    66)/f/h61-62H



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