General Information of the Compound
| Compound ID |
CP0574758
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| Compound Name |
methyl (4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
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| Structure |
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| Formula |
C37H52O6
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| Molecular Weight |
592.817
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| Canonical SMILES |
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C\C(=C/OC5OC(=O)C(C)=C5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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| InChI |
InChI=1S/C37H52O6/c1-22-18-28(43-30(22)39)42-21-23-19-34(6)26(33(4,5)29(23)38)12-13-36(8)27(34)11-10-24-25-20-32(2,3)14-16-37(25,31(40)41-9)17-15-35(24,36)7/h10,18,21,25-28H,11-17,19-20H2,1-9H3/b23-21+/t25-,26-,27+,28?,34-,35+,36+,37-/m0/s1
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| InChIKey |
BNOWLTQHTHZMPQ-WJVGAXGESA-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