General Information of the Compound
| Compound ID |
CP0552611
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| Compound Name |
(3R,3aS,9R,9aS,9bS)-3-[[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl-methylamino]methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-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]2CCC(C)=C3CC[C@@](C)(O)[C@@H]3[C@H]2OC1=O
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| InChI |
InChI=1S/C27H35N3O8S/c1-17-10-11-20-21(26(31)37-23(20)22-19(17)12-13-27(22,2)32)16-29(3)14-7-15-36-24-25(30(33)38-28-24)39(34,35)18-8-5-4-6-9-18/h4-6,8-9,20-23,32H,7,10-16H2,1-3H3/t20-,21-,22-,23-,27+/m0/s1
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| InChIKey |
VHCDDLXLSXWXKR-JRSNIIRSSA-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