General Information of the Compound
| Compound ID |
CP0530587
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| Compound Name |
US9221831, 78
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| Structure |
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| Formula |
C28H38N2O6
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| Molecular Weight |
498.62
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COC(=O)[C@@H](N)CO)OC
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| InChI |
InChI=1S/C28H38N2O6/c1-33-20-6-5-17-11-21-26-7-8-28(34-2,18(12-26)15-35-24(32)19(29)14-31)25-27(26,22(17)23(20)36-25)9-10-30(21)13-16-3-4-16/h5-6,16,18-19,21,25,31H,3-4,7-15,29H2,1-2H3/t18-,19+,21-,25-,26-,27+,28-/m1/s1
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| InChIKey |
DUBSXKMZIVGDTR-UCCNERTMSA-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