General Information of the Compound
| Compound ID |
CP0548698
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| Compound Name |
[(5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-[5-(4-chlorophenyl)tetrazol-1-yl]acetate
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| Formula |
C39H55ClN4O4
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| Molecular Weight |
679.346
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| Canonical SMILES |
C[C@@]12CC[C@@H]([C@H]1[C@@H](C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)OC(=O)Cn1nnnc1-c1ccc(Cl)cc1)[C@@]1(C)CCCC(C)(C)O1
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| InChI |
InChI=1S/C39H55ClN4O4/c1-34(2)17-9-18-39(8,48-34)26-14-20-38(7)32(26)27(47-31(46)23-44-33(41-42-43-44)24-10-12-25(40)13-11-24)22-29-36(5)19-16-30(45)35(3,4)28(36)15-21-37(29,38)6/h10-13,26-29,32H,9,14-23H2,1-8H3/t26-,27+,28-,29+,32-,36-,37+,38+,39+/m0/s1
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| InChIKey |
XFKTYOZOUFBLQY-OUVAQKMOSA-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