General Information of the Compound
| Compound ID |
CP0947101
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| Compound Name |
5-{1-{3-carboxy-4-[4-(4-carboxyphenyl)benzyloxy]-5-chlorophenyl}-4-[1-(1,5-dimethylhexyl)-9a,11a-dimethylperhydrocyclopenta[a]phenanthren-7-yl]-1-butenyl}-2-[4-(4-carboxyphenyl)benzyloxy]-3-chlorobenzoic acid
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| Structure |
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| Formula |
C73H80Cl2O10
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| Molecular Weight |
1188.339
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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(-c7ccc(C(=O)O)cc7)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(-c7ccc(C(=O)O)cc7)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C73H80Cl2O10/c1-43(2)8-6-9-44(3)61-30-31-62-58-29-28-56-36-45(32-34-72(56,4)63(58)33-35-73(61,62)5)10-7-11-57(54-37-59(70(80)81)66(64(74)39-54)84-41-46-12-16-48(17-13-46)50-20-24-52(25-21-50)68(76)77)55-38-60(71(82)83)67(65(75)40-55)85-42-47-14-18-49(19-15-47)51-22-26-53(27-23-51)69(78)79/h11-27,37-40,43-45,56,58,61-63H,6-10,28-36,41-42H2,1-5H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t44?,45-,56?,58-,61+,62-,63-,72-,73+/m0/s1
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| InChIKey |
GFNFIBYOYHHFNB-PMHSFICHSA-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