General Information of the Compound
| Compound ID |
CP0574759
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| Compound Name |
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-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@]12CC[C@@H](C)[C@H](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/c1-21-12-15-37(32(40)41-9)17-16-35(7)25(29(37)23(21)3)10-11-27-34(6)19-24(20-42-28-18-22(2)31(39)43-28)30(38)33(4,5)26(34)13-14-36(27,35)8/h10,18,20-21,23,26-29H,11-17,19H2,1-9H3/b24-20+/t21-,23+,26+,27-,28?,29+,34+,35-,36-,37+/m1/s1
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| InChIKey |
BFAXXUFSSXQXSH-FJXPUEKCSA-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