General Information of the Compound
| Compound ID |
CP0726678
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| Compound Name |
17alpha-(2,2-Diacetyl-1,3-dihydro-2H-inden-5-yl)-estradiol
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| Structure |
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| Formula |
C31H36O4
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| Molecular Weight |
472.625
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| Canonical SMILES |
CC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
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| InChI |
InChI=1S/C31H36O4/c1-18(32)30(19(2)33)16-21-4-6-23(14-22(21)17-30)31(35)13-11-28-27-8-5-20-15-24(34)7-9-25(20)26(27)10-12-29(28,31)3/h4,6-7,9,14-15,26-28,34-35H,5,8,10-13,16-17H2,1-3H3/t26-,27-,28+,29+,31-/m1/s1
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| InChIKey |
DLSWVRDRLFHXKU-JTODZQAJSA-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