General Information of the Compound
| Compound ID |
CP0489447
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| Compound Name |
2-((S)-4-carboxy-4-((R)-4-((3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)butanamido)benzoic acid
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| Structure |
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| Formula |
C36H52N2O8
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| Molecular Weight |
640.818
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| Canonical SMILES |
C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C36H52N2O8/c1-20(8-12-30(41)38-28(34(45)46)11-13-31(42)37-27-7-5-4-6-23(27)33(43)44)24-9-10-25-32-26(15-17-36(24,25)3)35(2)16-14-22(39)18-21(35)19-29(32)40/h4-7,20-22,24-26,28-29,32,39-40H,8-19H2,1-3H3,(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t20-,21-,22-,24-,25+,26+,28+,29-,32+,35+,36-/m1/s1
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| InChIKey |
PBUKGPWGTDYQKW-STPRTSTOSA-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