General Information of the Compound
| Compound ID |
CP0824140
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| Compound Name |
sodium(2S,4S,5R,6R)-5-acetamido-2-((2R,3R,4S,5S,6R)-2-((2S,3R,4R,5R,6R)-3-acetamido-2-((2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-6-((1R,2R)-3-benzamido-1,2-dihydroxypropyl)-4-hydroxytetrahydro-2H-pyran-2-carboxylate
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| Structure |
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| Formula |
C39H57N4NaO22
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| Molecular Weight |
956.881
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| Canonical SMILES |
COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccccc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
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| InChI |
InChI=1S/C39H58N4O22.Na/c1-15(24(35(56)59-5)41-16(2)46)60-36-26(43-18(4)48)31(28(52)22(13-44)61-36)63-37-30(54)33(29(53)23(14-45)62-37)65-39(38(57)58)11-20(49)25(42-17(3)47)32(64-39)27(51)21(50)12-40-34(55)19-9-7-6-8-10-19;/h6-10,15,20-33,36-37,44-45,49-54H,11-14H2,1-5H3,(H,40,55)(H,41,46)(H,42,47)(H,43,48)(H,57,58);/q;+1/p-1/t15-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,36+,37+,39+;/m1./s1
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| InChIKey |
FQTORGWOPKRRIE-YJQKFOBRSA-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