General Information of the Compound
| Compound ID |
CP0370642
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| Compound Name |
(4R)-4-[(1S,2S,5S,7R,9R,10R,11R,14R,16S)-9,16-dihydroxy-5-[2-({4-[(10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-5-oxo-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-17-yl]phenyl}(methyl)amino)ethoxy]-2,11-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
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| Structure |
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| Formula |
C54H75NO7
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| Molecular Weight |
850.194
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)CCO[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)C2[C@H](CC[C@@]12C)[C@H](C)CCC(O)=O
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| InChI |
InChI=1S/C54H75NO7/c1-7-21-54(61)24-20-43-41-15-11-34-27-37(56)14-16-40(34)48(41)42(31-53(43,54)5)33-9-12-36(13-10-33)55(6)25-26-62-38-18-22-51(3)35(28-38)29-45(57)50-44(51)30-46(58)49-39(19-23-52(49,50)4)32(2)8-17-47(59)60/h9-10,12-13,27,32,35,38-39,41-46,49-50,57-58,61H,8,11,14-20,22-26,28-31H2,1-6H3,(H,59,60)/t32-,35+,38+,39-,41+,42-,43+,44+,45-,46+,49?,50+,51+,52-,53+,54+/m1/s1
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| InChIKey |
YZDVKBLRMSLAGK-YYNREXOASA-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