General Information of the Compound
| Compound ID |
CP0487835
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| Compound Name |
3-((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)benzoate
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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)Nc1cccc(c1)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/C36H52N2O8/c1-20(7-11-31(42)38-28(34(45)46)10-12-30(41)37-23-6-4-5-21(17-23)33(43)44)25-8-9-26-32-27(14-16-36(25,26)3)35(2)15-13-24(39)18-22(35)19-29(32)40/h4-6,17,20,22,24-29,32,39-40H,7-16,18-19H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)/t20-,22-,24-,25-,26+,27+,28+,29-,32+,35+,36-/m1/s1
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| InChIKey |
VZLQJRCXTLNJEC-UUSHMUHQSA-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