General Information of the Compound
| Compound ID |
CP0888467
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| Compound Name |
(20S)-1-alpha-25-dihydroxy-2-beta-(2-hydroxyethoxy)-16-ene-22-thia-24-homo-26,27-dimethyl-19-norvitamin D3
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| Structure |
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| Formula |
C31H52O4S
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| Molecular Weight |
520.82
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| Canonical SMILES |
CCCOC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C(C(C)SCCCC(O)(CC)CC)=CCC23)C[C@H]1O
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| InChI |
InChI=1S/C31H52O4S/c1-6-18-35-29-27(32)20-23(21-28(29)33)12-13-24-11-9-16-30(5)25(14-15-26(24)30)22(4)36-19-10-17-31(34,7-2)8-3/h12-14,22,26-29,32-34H,6-11,15-21H2,1-5H3/b23-12?,24-13+/t22?,26?,27-,28-,29?,30-/m1/s1
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| InChIKey |
NQFOMGQNJLTALY-VSAYRTFSSA-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