General Information of the Compound
| Compound ID |
CP0558941
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| Compound Name |
[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxy-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
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| Structure |
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| Formula |
C45H48N2O11
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| Molecular Weight |
792.882
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| Canonical SMILES |
C[C@@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)OC(=O)\C=C\c1ccc(cc1)[N+]([O-])=O)OC(=O)\C=C\c1ccccc1
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| InChI |
InChI=1S/C45H48N2O11/c1-29(56-40(50)32-10-7-25-46-28-32)43(51)23-24-45(53)42(43,3)37(58-39(49)18-13-30-8-5-4-6-9-30)27-36-41(2)21-20-35(26-33(41)19-22-44(36,45)52)57-38(48)17-14-31-11-15-34(16-12-31)47(54)55/h4-19,25,28-29,35-37,51-53H,20-24,26-27H2,1-3H3/b17-14+,18-13+/t29-,35+,36-,37-,41+,42-,43-,44+,45-/m1/s1
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| InChIKey |
OZNISMDBXGIPAO-JDLYMNTESA-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