General Information of the Compound
| Compound ID |
CP0556896
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| Compound Name |
US9221831, 51
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| Structure |
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| Formula |
C37H41NO3
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| Molecular Weight |
547.739
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C37H41NO3/c1-39-30-15-14-27-20-31-35-16-17-36(28-10-6-3-7-11-28,29(21-35)24-40-23-26-8-4-2-5-9-26)34-37(35,32(27)33(30)41-34)18-19-38(31)22-25-12-13-25/h2-11,14-15,25,29,31,34H,12-13,16-24H2,1H3/t29-,31-,34+,35-,36-,37+/m1/s1
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| InChIKey |
JKXDZBOIGSVIIM-BGMHAWJCSA-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