General Information of the Compound
| Compound ID |
CP0475760
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| Compound Name |
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylsulfanylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
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| Structure |
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| Formula |
C35H36F2O6S
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| Molecular Weight |
622.73
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(SCc2ccccc2)cc1
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| InChI |
InChI=1S/C35H36F2O6S/c1-32-13-12-22(39)14-26(32)27(36)15-25-24-16-30-35(29(41)18-38,33(24,2)17-28(40)34(25,32)37)43-31(42-30)21-8-10-23(11-9-21)44-19-20-6-4-3-5-7-20/h3-14,24-25,27-28,30-31,38,40H,15-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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| InChIKey |
ZQIDUWYCKTXMQL-BFQQSILCSA-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