General Information of the Compound
| Compound ID |
CP0519414
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| Compound Name |
methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-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@@H]1[C@H]1CC[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)C(C)=C
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| InChI |
InChI=1S/C37H52O6/c1-21(2)24-12-15-37(32(40)41-9)17-16-35(7)25(29(24)37)10-11-27-34(6)19-23(20-42-28-18-22(3)31(39)43-28)30(38)33(4,5)26(34)13-14-36(27,35)8/h18,20,24-29H,1,10-17,19H2,2-9H3/b23-20+/t24-,25+,26-,27+,28?,29+,34-,35+,36+,37-/m0/s1
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| InChIKey |
PMXKQUWMWAUUQJ-VOHTVFTRSA-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