General Information of the Compound
| Compound ID |
CP0470662
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(N-methylanilino)propylamino]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 |
C47H66N2O2
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| Molecular Weight |
691.057
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| Canonical SMILES |
CN(CCCNC[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)c1ccccc1
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| InChI |
InChI=1S/C47H66N2O2/c1-32(2)36-21-26-47(31-48-29-12-30-49(8)35-13-10-9-11-14-35)28-27-45(6)38(41(36)47)19-20-40-44(5)24-22-37(33-15-17-34(18-16-33)42(50)51)43(3,4)39(44)23-25-46(40,45)7/h9-11,13-18,22,36,38-41,48H,1,12,19-21,23-31H2,2-8H3,(H,50,51)/t36-,38+,39-,40+,41+,44-,45+,46+,47+/m0/s1
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| InChIKey |
HMQIGXBVNUQDBU-IDGVJNQSSA-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