General Information of the Compound
| Compound ID |
CP0455590
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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-ethyl butanedioate
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| Structure |
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| Formula |
C39H46O12
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| Molecular Weight |
706.785
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| Canonical SMILES |
CCOC(=O)CCC(=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/C39H46O12/c1-7-46-28(41)20-21-30(43)49-33-31-32(48-29(42)19-18-25-14-10-8-11-15-25)34(50-35(44)26-16-12-9-13-17-26)38(6)27(47-24(2)40)22-23-37(5,45)39(33,38)51-36(31,3)4/h8-19,27,31-34,45H,7,20-23H2,1-6H3/b19-18+/t27-,31+,32-,33+,34-,37-,38-,39-/m0/s1
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| InChIKey |
IIHUILQRZKSFEP-KTOAIMNJSA-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