General Information of the Compound
| Compound ID |
CP0529251
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| Compound Name |
US8969358, 108
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| Structure |
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| Formula |
C28H37N3O6
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| Molecular Weight |
511.619
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C28H37N3O6/c1-36-28-7-6-26(12-17(28)13-30-24(35)18(29)11-21(33)34)20-10-16-4-5-19(32)23-22(16)27(26,25(28)37-23)8-9-31(20)14-15-2-3-15/h4-5,15,17-18,20,25,32H,2-3,6-14,29H2,1H3,(H,30,35)(H,33,34)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
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| InChIKey |
ZQDXNUMNMWNIDU-CUOIVDKJSA-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