General Information of the Compound
| Compound ID |
CP0071730
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| Compound Name |
(2R,3S,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-prop-1-ynyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3-diol
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| Structure |
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| Formula |
C26H31NO3
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| Molecular Weight |
405.538
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| Canonical SMILES |
CC[C@@]12C[C@H](O)[C@@](O)(C[C@H]1CCc1cc(OCc3cccnc3C)ccc21)C#CC
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| InChI |
InChI=1S/C26H31NO3/c1-4-12-26(29)15-21-9-8-19-14-22(30-17-20-7-6-13-27-18(20)3)10-11-23(19)25(21,5-2)16-24(26)28/h6-7,10-11,13-14,21,24,28-29H,5,8-9,15-17H2,1-3H3/t21-,24+,25-,26+/m1/s1
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| InChIKey |
BTHZQGVEPROJRV-DMKHAHDWSA-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