General Information of the Compound
| Compound ID |
CP0485822
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| Compound Name |
5'-O-{6-[3',17'beta-dihydroxy-1',3',5'(10')-estratrien-16'alpha/beta-yl]-hexanoyl} adenosine
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| Structure |
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| Formula |
C34H45N5O7
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| Molecular Weight |
635.762
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
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| InChI |
InChI=1S/C34H45N5O7/c1-34-12-11-22-21-10-8-20(40)13-18(21)7-9-23(22)24(34)14-19(30(34)44)5-3-2-4-6-26(41)45-15-25-28(42)29(43)33(46-25)39-17-38-27-31(35)36-16-37-32(27)39/h8,10,13,16-17,19,22-25,28-30,33,40,42-44H,2-7,9,11-12,14-15H2,1H3,(H2,35,36,37)/t19?,22-,23-,24+,25-,28-,29-,30+,33-,34+/m1/s1
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| InChIKey |
GCVXEEWLHCZWQG-RYGPYAARSA-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