General Information of the Compound
| Compound ID |
CP0558976
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| Compound Name |
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-[(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 |
C[C@@H]1C[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
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| InChI |
InChI=1S/C37H42O11/c1-21-20-27(46-28(41)19-18-25-14-10-8-11-15-25)31(44-23(3)39)36(7)33(47-34(42)26-16-12-9-13-17-26)30(43-22(2)38)29-32(45-24(4)40)37(21,36)48-35(29,5)6/h8-19,21,27,29-33H,20H2,1-7H3/b19-18+/t21-,27+,29-,30-,31+,32-,33-,36+,37-/m1/s1
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| InChIKey |
RYUYERDNJUMWKE-ITECEVMJSA-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