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canSAR9139
FEATURES
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NAMES
    SMILES
    CC(CCC(=O)O)C1CCC2C3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC1C[C@H]3OC(=O)/C=C/c1ccc(O)c(O)c1.CC(CCC(=O)O)C1CCC2C3CCC4C[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)C3C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12C
    InChI
    InChI=1S/C42H52O11.C42H52O10/c1-23(4-13-37(48)49)28-9-10-29-40-30(22-36(47)42(28,29)3)41(2)17-16-27(52-38(50)14-7-24-5-11-31(43)33(45)18-24)20-26(41)21-35(40)53-39(51)15-8-25-6-12-32(44)34(46)19-25;1-24(4-15-38(47)48)30-11-12-31-29-10-9-27-22-28(51-39(49)16-7-25-5-13-33(43)35(45)20-25)18-19-41(27,2)32(29)23-37(42(30,31)3)52-40(50)17-8-26-6-14-34(44)36(46)21-26/h5-8,11-12,14-15,18-19,23,26-30,35-36,40,43-47H,4,9-10,13,16-17,20-22H2,1-3H3,(H,48,49);5-8,13-14,16-17,20-21,24,27-32,37,43-46H,4,9-12,15,18-19,22-23H2,1-3H3,(H,47,48)/b14-7+,15-8+;16-7+,17-8+/t23?,26?,27-,28?,29?,30?,35-,36+,40?,41+,42-;24?,27?,28-,29?,30?,31?,32?,37+,41+,42-/m11/s1
    MOLECULAR FORMULA
    C84H104O21
    CROSS REFERENCES
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    canSAR9139

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1448.71
    AlogP 14.63
    HBond donors 11
    HBond acceptors 21
    Atoms 209
    Contains toxicophore Yes
    Contains PAINS Yes
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR9139.