General Information of the Compound
| Compound ID |
CP0423896
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| Compound Name |
US9221831, 90
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| Structure |
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| Formula |
C33H39NO7
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| Molecular Weight |
561.675
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(OCC(O)=O)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C33H39NO7/c1-38-33-10-9-31(15-23(33)18-39-17-21-3-2-4-24(13-21)40-19-27(36)37)26-14-22-7-8-25(35)29-28(22)32(31,30(33)41-29)11-12-34(26)16-20-5-6-20/h2-4,7-8,13,20,23,26,30,35H,5-6,9-12,14-19H2,1H3,(H,36,37)/t23-,26-,30-,31-,32+,33-/m1/s1
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| InChIKey |
VGPXBTVQLHVZQY-FUYXJAFSSA-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