General Information of the Compound
| Compound ID |
CP0867864
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| Compound Name |
(20R)-1-alpha-25-dihydroxy-2-beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
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| Structure |
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| Formula |
C28H46O5S
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| Molecular Weight |
494.738
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| Canonical SMILES |
CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C
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| InChI |
InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9?,21-10+/t19-,23+,24-,25-,26?,27-/m1/s1
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| InChIKey |
DUIYWCMQVXJTIP-SEBCAYINSA-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