General Information of the Compound
| Compound ID |
CP0476662
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
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| Structure |
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| Formula |
C45H70N2O2
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| Molecular Weight |
671.067
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| Canonical SMILES |
CC(C)N(CCNC[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(cc5)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C)C(C)C
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| InChI |
InChI=1S/C45H70N2O2/c1-29(2)34-18-23-45(28-46-26-27-47(30(3)4)31(5)6)25-24-43(10)36(39(34)45)16-17-38-42(9)21-19-35(32-12-14-33(15-13-32)40(48)49)41(7,8)37(42)20-22-44(38,43)11/h12-15,19,30-31,34,36-39,46H,1,16-18,20-28H2,2-11H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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| InChIKey |
OTOQHEDNDUXMDP-SXVKIKQOSA-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