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canSAR835096
FEATURES
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NAMES
    SMILES
    C=CCCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N(CCCCCCC=C)CC(N)=O)[C@@H](C)O)C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
    InChI
    InChI=1S/C78H104N12O20S/c1-5-7-9-11-13-17-37-86(65(96)25-15-16-36-80-77(111)82-49-26-29-52-55(42-49)78(110-76(52)108)53-30-27-50(92)43-61(53)109-62-44-51(93)28-31-54(62)78)46-64(95)83-57(33-35-67(99)100)74(106)88-39-19-23-59(88)70(102)85-68(48(4)91)71(103)81-47(3)72(104)90-41-21-24-60(90)75(107)89-40-20-22-58(89)69(101)84-56(32-34-66(97)98)73(105)87(45-63(79)94)38-18-14-12-10-8-6-2/h5-6,26-31,42-44,47-48,56-60,68,91-93H,1-2,7-25,32-41,45-46H2,3-4H3,(H2,79,94)(H,81,103)(H,83,95)(H,84,101)(H,85,102)(H,97,98)(H,99,100)(H2,80,82,111)/t47-,48+,56-,57-,58-,59-,60-,68-/m0/s1
    MOLECULAR FORMULA
    C78H104N12O20S
    CROSS REFERENCES
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    canSAR835096

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1560.72
    AlogP 4.58
    HBond donors 13
    HBond acceptors 32
    Atoms 215
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR835096.