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canSAR1142229
FEATURES
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NAMES
    SMILES
    COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCOCCOCCOCCN(C)CCOc4ccc([C@H]5C[C@]6(C)[C@@H](O)CC[C@H]6[C@@H]6CCc7cc(O)ccc7[C@@H]56)cc4)nn2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
    InChI
    InChI=1S/C80H103N7O22/c1-48-73(91)62(81)41-67(108-48)109-64-44-80(97,43-60-70(64)77(95)72-71(75(60)93)74(92)58-6-5-7-63(98-4)69(58)76(72)94)65(46-88)83-84-78(96)50-10-16-55(17-11-50)107-39-38-104-35-34-102-32-33-103-36-37-105-47-52-45-87(85-82-52)24-26-100-29-31-101-30-28-99-25-22-86(3)23-27-106-54-14-8-49(9-15-54)59-42-79(2)61(20-21-66(79)90)57-18-12-51-40-53(89)13-19-56(51)68(57)59/h5-11,13-17,19,40,45,48,57,59,61-62,64,66-68,73,88-91,93,95,97H,12,18,20-39,41-44,46-47,81H2,1-4H3,(H,84,96)/b83-65+/t48-,57-,59+,61-,62-,64-,66-,67-,68+,73+,79-,80-/m0/s1
    MOLECULAR FORMULA
    C80H103N7O22
    CROSS REFERENCES
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    canSAR1142229

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1513.72
    AlogP 5.83
    HBond donors 10
    HBond acceptors 29
    Atoms 212
    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 canSAR1142229.