General Information of the Compound
| Compound ID |
CP0553068
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| Compound Name |
(1S,2R,4S,7E,11S,12R)-12-[[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl-methylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
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| Formula |
C27H35N3O8S
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| Molecular Weight |
561.657
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| Canonical SMILES |
CN(CCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C[C@H]1[C@@H]2CC\C(C)=C\CC[C@]3(C)O[C@@H]3[C@H]2OC1=O
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| InChI |
InChI=1S/C27H35N3O8S/c1-18-9-7-14-27(2)23(37-27)22-20(13-12-18)21(26(31)36-22)17-29(3)15-8-16-35-24-25(30(32)38-28-24)39(33,34)19-10-5-4-6-11-19/h4-6,9-11,20-23H,7-8,12-17H2,1-3H3/b18-9+/t20-,21-,22-,23+,27-/m0/s1
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| InChIKey |
OXMGOSMLSNXEOA-YQJDXJATSA-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