General Information of the Compound
| Compound ID |
CP0531647
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| Compound Name |
US9221831, 79
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| Structure |
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| Formula |
C29H40N2O6
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| Molecular Weight |
512.647
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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)C(C)O)OC
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| InChI |
InChI=1S/C29H40N2O6/c1-16(32)23(30)25(33)36-15-19-13-27-8-9-29(19,35-3)26-28(27)10-11-31(14-17-4-5-17)21(27)12-18-6-7-20(34-2)24(37-26)22(18)28/h6-7,16-17,19,21,23,26,32H,4-5,8-15,30H2,1-3H3/t16?,19-,21-,23+,26-,27-,28+,29-/m1/s1
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| InChIKey |
CLKIUKXZXLDKKB-GRWGPRNOSA-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