General Information of the Compound
| Compound ID |
CP0894575
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| Compound Name |
2-[4-(2-carboxy-4-{1-[3-carboxy-4-(4-carboxymethylbenzyloxy)-5-chlorophenyl]-4-[1-(1,5-dimethylhexyl)-9a,11a-dimethylperhydrocyclopenta[a]phenanthren-7-yl]-1-butenyl}-6-chlorophenoxymethyl)phenyl]acetic acid
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| Structure |
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| Formula |
C63H76Cl2O10
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| Molecular Weight |
1064.197
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| Canonical SMILES |
CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(CC(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(CC(=O)O)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C63H76Cl2O10/c1-37(2)8-6-9-38(3)51-22-23-52-48-21-20-46-28-39(24-26-62(46,4)53(48)25-27-63(51,52)5)10-7-11-47(44-31-49(60(70)71)58(54(64)33-44)74-35-42-16-12-40(13-17-42)29-56(66)67)45-32-50(61(72)73)59(55(65)34-45)75-36-43-18-14-41(15-19-43)30-57(68)69/h11-19,31-34,37-39,46,48,51-53H,6-10,20-30,35-36H2,1-5H3,(H,66,67)(H,68,69)(H,70,71)(H,72,73)/t38?,39-,46?,48-,51+,52-,53-,62-,63+/m0/s1
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| InChIKey |
QCJIIXGSUOMOPP-GFFJCRONSA-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