General Information of the Compound
| Compound ID |
CP0509387
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| Compound Name |
3-[4-[4-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxymethyl]triazol-1-yl]butoxy]benzoic acid
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| Structure |
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| Formula |
C42H41N3O12
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| Molecular Weight |
779.799
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| Canonical SMILES |
CO[C@H]1O[C@H](COCc2cn(CCCCOc3cccc(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/C42H41N3O12/c1-51-42-37(57-41(50)30-18-9-4-10-19-30)36(56-40(49)29-16-7-3-8-17-29)35(55-39(48)28-14-5-2-6-15-28)34(54-42)27-52-26-32-25-45(44-43-32)22-11-12-23-53-33-21-13-20-31(24-33)38(46)47/h2-10,13-21,24-25,34-37,42H,11-12,22-23,26-27H2,1H3,(H,46,47)/t34-,35-,36+,37-,42+/m1/s1
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| InChIKey |
GHSGMJSHLMJZMQ-IQEGRXIQSA-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