General Information of the Compound
| Compound ID |
CP0520465
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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-methyl butanedioate
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| Structure |
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| Formula |
C38H44O12
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| Molecular Weight |
692.758
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| Canonical SMILES |
COC(=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/C38H44O12/c1-23(39)46-26-21-22-36(4,44)38-32(48-29(42)20-19-27(40)45-6)30(35(2,3)50-38)31(47-28(41)18-17-24-13-9-7-10-14-24)33(37(26,38)5)49-34(43)25-15-11-8-12-16-25/h7-18,26,30-33,44H,19-22H2,1-6H3/b18-17+/t26-,30+,31-,32+,33-,36-,37-,38-/m0/s1
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| InChIKey |
GHIZWADWHGKWPY-RGANUYOGSA-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