General Information of the Compound
| Compound ID |
CP0547758
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-piperidin-1-ylpropylamino)methyl]-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 |
C45H68N2O2
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| Molecular Weight |
669.051
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| Canonical SMILES |
CC(=C)[C@@H]1CC[C@]2(CNCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
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| InChI |
InChI=1S/C45H68N2O2/c1-31(2)34-18-23-45(30-46-26-11-29-47-27-9-8-10-28-47)25-24-43(6)36(39(34)45)16-17-38-42(5)21-19-35(32-12-14-33(15-13-32)40(48)49)41(3,4)37(42)20-22-44(38,43)7/h12-15,19,34,36-39,46H,1,8-11,16-18,20-30H2,2-7H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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| InChIKey |
VARYCWQBMXQGKD-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