General Information of the Compound
| Compound ID |
CP0451110
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| Compound Name |
[2-[[1-(4-methylphenyl)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 |
C41H50N4O5
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| Molecular Weight |
678.874
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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(C)cc1
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| InChI |
InChI=1S/C41H50N4O5/c1-25-8-10-28(11-9-25)45-23-27(43-44-45)22-42-34(47)24-50-36(49)38(4)15-14-37(3)16-18-40(6)32-13-12-29-26(2)35(48)31(46)20-30(29)39(32,5)17-19-41(40,7)33(37)21-38/h8-13,20,23,33,48H,14-19,21-22,24H2,1-7H3,(H,42,47)/t33-,37-,38-,39+,40-,41+/m1/s1
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| InChIKey |
ANUYEUAWJGXWQL-DZOSJAHZSA-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