General Information of the Compound
| Compound ID |
CP0394381
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[3-(dimethylamino)propylamino]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 |
C42H64N2O2
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| Molecular Weight |
628.986
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| Canonical SMILES |
CN(C)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
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| InChI |
InChI=1S/C42H64N2O2/c1-28(2)31-17-22-42(27-43-25-10-26-44(8)9)24-23-40(6)33(36(31)42)15-16-35-39(5)20-18-32(29-11-13-30(14-12-29)37(45)46)38(3,4)34(39)19-21-41(35,40)7/h11-14,18,31,33-36,43H,1,10,15-17,19-27H2,2-9H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42+/m0/s1
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| InChIKey |
VFVHFJQRBLCELT-GXYXSIBPSA-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