General Information of the Compound
| Compound ID |
CP0836557
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| Compound Name |
sodium(2R,4S,5R,6R)-5-acetamido-2-(((2R,3R,4R,5R,6S)-5-acetamido-6-((2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yloxy)-3-hydroxy-4-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yl)methoxy)-6-((1R,2R)-3-(4-fluorobenzamido)-1,2-dihydroxypropyl)-4-hydroxytetrahydro-2H-pyran-2-carboxylate
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| Structure |
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| Formula |
C39H56FN4NaO22
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| Molecular Weight |
974.871
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| Canonical SMILES |
COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
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| InChI |
InChI=1S/C39H57FN4O22.Na/c1-14(24(35(57)60-5)42-15(2)46)62-36-26(44-17(4)48)32(65-37-31(55)30(54)28(52)22(12-45)63-37)29(53)23(64-36)13-61-39(38(58)59)10-20(49)25(43-16(3)47)33(66-39)27(51)21(50)11-41-34(56)18-6-8-19(40)9-7-18;/h6-9,14,20-33,36-37,45,49-55H,10-13H2,1-5H3,(H,41,56)(H,42,46)(H,43,47)(H,44,48)(H,58,59);/q;+1/p-1/t14-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,36+,37+,39-;/m1./s1
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| InChIKey |
DJJUFBQWUFUKJN-SQFITOLPSA-M
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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