General Information of the Compound
| Compound ID |
CP0428297
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| Compound Name |
4-O-[(1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-O-(2-hydroxyethyl) butanedioate
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| Structure |
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| Formula |
C39H46O13
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| Molecular Weight |
722.784
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| Canonical SMILES |
CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)OCCO)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
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| InChI |
InChI=1S/C39H46O13/c1-24(41)48-27-20-21-37(4,46)39-33(50-30(44)19-18-28(42)47-23-22-40)31(36(2,3)52-39)32(49-29(43)17-16-25-12-8-6-9-13-25)34(38(27,39)5)51-35(45)26-14-10-7-11-15-26/h6-17,27,31-34,40,46H,18-23H2,1-5H3/b17-16+/t27-,31+,32-,33+,34-,37-,38-,39-/m0/s1
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| InChIKey |
LUOOIWQLNRFIAS-LWMIJRMNSA-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