General Information of the Compound
| Compound ID |
CP0888662
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| Compound Name |
14alpha-H,1alpha,25-dihydroxyvitamin D3
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| Structure |
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| Formula |
C27H44O3
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| Molecular Weight |
419.6643053
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| Canonical SMILES |
[2H]O[C@@H]1C/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[2H])CC[C@@H]23)C(=C)[C@@H](O[2H])C1
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| InChI |
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1/i28D,29D,30D
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| InChIKey |
GMRQFYUYWCNGIN-GJPRAFLPSA-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