General Information of the Compound
| Compound ID |
CP0850262
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| Compound Name |
(20S)-1-alpha-2-alpha-25-Trihydroxy-2beta-methyl-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
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| Structure |
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| Formula |
C27H44O4S
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| Molecular Weight |
464.712
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| Canonical SMILES |
CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
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| InChI |
InChI=1S/C27H44O4S/c1-6-27(31,7-2)17-32-18(3)21-12-13-22-20(9-8-14-25(21,22)4)11-10-19-15-23(28)26(5,30)24(29)16-19/h10-12,18,22-24,28-31H,6-9,13-17H2,1-5H3/b19-10?,20-11+/t18?,22?,23-,24-,25-,26?/m1/s1
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| InChIKey |
QTIVANCGWUMBSQ-NVLPJWEPSA-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