General Information of the Compound
| Compound ID |
CP0569855
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| Compound Name |
[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3-benzoyloxy-8,14,17-trihydroxy-10,13-dimethyl-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 |
C43H47NO9
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| Molecular Weight |
721.847
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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)c1ccccc1)OC(=O)\C=C\c1ccccc1
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| InChI |
InChI=1S/C43H47NO9/c1-28(51-38(47)31-15-10-24-44-27-31)41(48)22-23-43(50)40(41,3)35(53-36(45)17-16-29-11-6-4-7-12-29)26-34-39(2)20-19-33(25-32(39)18-21-42(34,43)49)52-37(46)30-13-8-5-9-14-30/h4-18,24,27-28,33-35,48-50H,19-23,25-26H2,1-3H3/b17-16+/t28-,33+,34-,35-,39+,40-,41-,42+,43-/m1/s1
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| InChIKey |
PKXFPXPPMQHDJN-MXFZWJEMSA-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