General Information of the Compound
| Compound ID |
CP0557947
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| Compound Name |
[(1S,2R,4R,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
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| Structure |
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| Formula |
C35H40O9
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| Molecular Weight |
604.696
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| Canonical SMILES |
C[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H]3[C@@H](OC(=O)\C=C\c4ccccc4)[C@]12OC3(C)C)OC(=O)c1ccccc1
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| InChI |
InChI=1S/C35H40O9/c1-21-19-27(40-22(2)36)31(41-23(3)37)34(6)28(42-32(39)25-15-11-8-12-16-25)20-26-30(35(21,34)44-33(26,4)5)43-29(38)18-17-24-13-9-7-10-14-24/h7-18,21,26-28,30-31H,19-20H2,1-6H3/b18-17+/t21-,26-,27-,28+,30-,31+,34-,35-/m1/s1
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| InChIKey |
RAFMPQUGTWPMRU-HFMLBVIOSA-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