General Information of the Compound
| Compound ID |
CP0518047
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[3-carboxypropanoyl-[2-(dimethylamino)ethyl]amino]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 |
C45H66N2O5
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| Molecular Weight |
715.032
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| Canonical SMILES |
CN(C)CCN(C[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(=O)CCC(O)=O
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| InChI |
InChI=1S/C45H66N2O5/c1-29(2)32-18-23-45(28-47(27-26-46(8)9)37(48)16-17-38(49)50)25-24-43(6)34(39(32)45)14-15-36-42(5)21-19-33(30-10-12-31(13-11-30)40(51)52)41(3,4)35(42)20-22-44(36,43)7/h10-13,19,32,34-36,39H,1,14-18,20-28H2,2-9H3,(H,49,50)(H,51,52)/t32-,34+,35-,36+,39+,42-,43+,44+,45+/m0/s1
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| InChIKey |
JGTZDVLJHKIWCM-JGHBEAQXSA-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