1-Hydroxy-25-Fluorovitamin D3
[CAS# 64164-40-5]

Identification

• Name: 1-Hydroxy-25-Fluorovitamin D3
• Synonyms: (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7Ar)-1-[(1R)-5-Fluoro-1,5-Dimethyl-Hexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexane-1,3-Diol; (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7Ar)-1-[(1R)-5-Fluoro-1,5-Dimethylhexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylenecyclohexane-1,3-Diol; (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7Ar)-1-[(2R)-6-Fluoro-6-Methyl-Heptan-2-Yl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylidene-Cyclohexane-1,3-Diol
• Molecular Formula: C₂₇H₄₃FO₂
• Molecular Weight: 418.63
• CAS Registry Number: 64164-40-5
• SMILES: [C@]13([C@H](\C(CCC1)=C\C=C\2C([C@H](O)C[C@@H](O)C2)=C)CC[C@@H]3[C@@H](CCCC(F)(C)C)C)C
• InChI: 1S/C27H43FO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25-,27-/m1/s1
• InChIKey: WVUJXBIZSSBSQK-NNWVEHAGSA-N

Properties

• Density: 1.048g/cm³ (Cal.)
• Boiling point: 540.538°C at 760 mmHg (Cal.)
• Flash point: 280.707°C (Cal.)