General Information of the Compound
| Compound ID |
CP0574809
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| Compound Name |
[(1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2-methylbutanoyloxy)-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 |
C38H46O10
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| Molecular Weight |
662.776
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| Canonical SMILES |
CCC(C)C(=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)(O)[C@@]13OC2(C)C)OC(C)=O
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| InChI |
InChI=1S/C38H46O10/c1-8-23(2)33(41)46-31-29-30(45-28(40)20-19-25-15-11-9-12-16-25)32(47-34(42)26-17-13-10-14-18-26)37(7)27(44-24(3)39)21-22-36(6,43)38(31,37)48-35(29,4)5/h9-20,23,27,29-32,43H,8,21-22H2,1-7H3/b20-19+/t23?,27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
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| InChIKey |
BRHBMLPFMZSJCP-TXEWFBPVSA-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