General Information of the Compound
| Compound ID |
CP0496026
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| Compound Name |
4-(((4S)-4-carboxylato-4-((4R)-4-((3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)butanamido)methyl)benzoate
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| Structure |
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| Formula |
C37H54N2O8
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| Molecular Weight |
654.845
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| Canonical SMILES |
C[C@H](CCC(=O)N[C@@H](CCC(=O)NCc1ccc(cc1)C(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/C37H54N2O8/c1-21(4-12-32(43)39-29(35(46)47)11-13-31(42)38-20-22-5-7-23(8-6-22)34(44)45)26-9-10-27-33-28(15-17-37(26,27)3)36(2)16-14-25(40)18-24(36)19-30(33)41/h5-8,21,24-30,33,40-41H,4,9-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)/t21-,24-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
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| InChIKey |
HHIMPQIDYWVCSI-AAVZYEHQSA-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