General Information of the Compound
| Compound ID |
CP0218985
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| Compound Name |
2-hydroxy-5-[5-[4-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxymethyl]triazol-1-yl]pentoxy]benzoic acid
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| Structure |
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| Formula |
C43H43N3O13
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| Molecular Weight |
809.825
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| Canonical SMILES |
CO[C@H]1O[C@H](COCc2cn(CCCCCOc3ccc(O)c(c3)C(O)=O)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
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| InChI |
InChI=1S/C43H43N3O13/c1-53-43-38(59-42(52)30-18-10-4-11-19-30)37(58-41(51)29-16-8-3-9-17-29)36(57-40(50)28-14-6-2-7-15-28)35(56-43)27-54-26-31-25-46(45-44-31)22-12-5-13-23-55-32-20-21-34(47)33(24-32)39(48)49/h2-4,6-11,14-21,24-25,35-38,43,47H,5,12-13,22-23,26-27H2,1H3,(H,48,49)/t35-,36-,37+,38-,43+/m1/s1
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| InChIKey |
FNXJLVCRFXCZHK-NPHQGNLKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound