General Information of the Compound
| Compound ID |
CP0562143
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| Compound Name |
[2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
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| Formula |
C40H46Cl2N4O5
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| Molecular Weight |
733.737
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| Canonical SMILES |
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(=O)OCC(=O)NCc1cn(nn1)-c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C40H46Cl2N4O5/c1-23-26-8-10-31-38(4,27(26)18-30(47)34(23)49)14-16-40(6)32-19-37(3,12-11-36(32,2)13-15-39(31,40)5)35(50)51-22-33(48)43-20-24-21-46(45-44-24)25-7-9-28(41)29(42)17-25/h7-10,17-18,21,32,49H,11-16,19-20,22H2,1-6H3,(H,43,48)/t32-,36-,37-,38+,39-,40+/m1/s1
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| InChIKey |
QEHBPOUUPKQCRM-YXZQVLARSA-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