General Information of the Compound
| Compound ID |
CP0536188
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| Compound Name |
US8969358, 119
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| Structure |
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| Formula |
C30H40N4O6
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| Molecular Weight |
552.672
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(N)=O)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C30H40N4O6/c1-16(35)33-20(12-23(31)37)26(38)32-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-34(15-17-3-4-17)22(28)11-18-5-6-21(36)25(40-27)24(18)29/h5-6,17,19-20,22,27,36H,3-4,7-15H2,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t19-,20+,22-,27-,28-,29+,30-/m1/s1
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| InChIKey |
PUKVTBLWMLMNNB-RQDKNVRVSA-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