General Information of the Compound
| Compound ID |
CP0900889
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| Compound Name |
(20S)-(2E)-1-alpha-25-Dihydroxy-2-[2-(hydroxy)-ethylidene]-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
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| Structure |
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| Formula |
C28H44O4S
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| Molecular Weight |
476.723
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| Canonical SMILES |
CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@]12C
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| InChI |
InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9?,21-10+,22-13?/t19?,24?,25-,26-,27-/m1/s1
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| InChIKey |
PIRFBNFXEQEXIT-UDROBILCSA-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