General Information of the Compound
| Compound ID |
CP0404528
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| Compound Name |
[(1S,2S,5S,6S,7R,8S,9R,12R)-2,5,12-triacetyloxy-2,6,10,10-tetramethyl-8-[(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 |
C37H42O11
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| Molecular Weight |
662.732
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| Canonical SMILES |
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(OC(C)=O)[C@@]13OC2(C)C)OC(C)=O
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| InChI |
InChI=1S/C37H42O11/c1-22(38)43-27-20-21-35(6,47-24(3)40)37-31(44-23(2)39)29(34(4,5)48-37)30(45-28(41)19-18-25-14-10-8-11-15-25)32(36(27,37)7)46-33(42)26-16-12-9-13-17-26/h8-19,27,29-32H,20-21H2,1-7H3/b19-18+/t27-,29+,30-,31+,32-,35-,36-,37-/m0/s1
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| InChIKey |
BDUSQYLYRJPYDF-XZCUPBEOSA-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