General Information of the Compound
| Compound ID |
CP0911194
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| Compound Name |
(6R,9R,12S)-6-benzyl-12-sec-butyl-9,10-dimethyl-3,4,6,7,9,10,13,14,15,16-decahydrobenzo[n][1,4,7,10]tetraazacyclooctadecine-5,8,11(12H)-trione
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| Structure |
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| Formula |
C31H42N4O3
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| Molecular Weight |
518.702
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
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| InChI |
InChI=1S/C31H42N4O3/c1-5-22(2)28-31(38)35(4)23(3)29(36)34-27(21-24-13-7-6-8-14-24)30(37)33-20-12-18-26-16-10-9-15-25(26)17-11-19-32-28/h6-10,12-16,18,22-23,27-28,32H,5,11,17,19-21H2,1-4H3,(H,33,37)(H,34,36)/b18-12-/t22-,23+,27+,28-/m0/s1
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| InChIKey |
YAIAWMFLZPVXBW-XXGMCNAFSA-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