General Information of the Compound
| Compound ID |
CP0450384
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| Compound Name |
17alpha-[(4-Hydroxymethylphenyl)]ethynyl-estra-1,3,5-(10)-triene-3,17beta-diol
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| Structure |
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| Formula |
C27H30O3
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| Molecular Weight |
402.534
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1ccc(CO)cc1
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| InChI |
InChI=1S/C27H30O3/c1-26-13-11-23-22-9-7-21(29)16-20(22)6-8-24(23)25(26)12-15-27(26,30)14-10-18-2-4-19(17-28)5-3-18/h2-5,7,9,16,23-25,28-30H,6,8,11-13,15,17H2,1H3/t23-,24-,25+,26+,27+/m1/s1
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| InChIKey |
BNTDWNVWYDBRAW-VKINHPFQSA-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