General Information of the Compound
| Compound ID |
CP0453410
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| Compound Name |
5'-O-{3-[3',17'beta-dihydroxy-1',3',5'(10')-estratrien-16'alpha-yl]-propanoyl} adenosine
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| Structure |
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| Formula |
C31H39N5O7
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| Molecular Weight |
593.681
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCC(=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/C31H39N5O7/c1-31-9-8-19-18-6-4-17(37)10-15(18)2-5-20(19)21(31)11-16(27(31)41)3-7-23(38)42-12-22-25(39)26(40)30(43-22)36-14-35-24-28(32)33-13-34-29(24)36/h4,6,10,13-14,16,19-22,25-27,30,37,39-41H,2-3,5,7-9,11-12H2,1H3,(H2,32,33,34)/t16-,19-,20-,21+,22-,25-,26-,27+,30-,31+/m1/s1
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| InChIKey |
KSAHOCRJYRDNTP-IGWMZLFFSA-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