22-Fluorovitamin D3
[CAS# 110536-31-7]

Identification

• Name: 22-Fluorovitamin D3
• Synonyms: (1R,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-1-[(1S)-2-Fluoro-1,5-Dimethyl-Hexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexan-1-Ol; (1R,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-1-[(1S)-2-Fluoro-1,5-Dimethylhexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-1-Cyclohexanol; (1R,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-1-[(2S)-3-Fluoro-6-Methyl-Heptan-2-Yl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylidene-Cyclohexan-1-Ol
• Molecular Formula: C₂₇H₄₃FO
• Molecular Weight: 402.63
• CAS Registry Number: 110536-31-7
• SMILES: [C@]13([C@H](\C(CCC1)=C\C=C\2C(CC[C@@H](O)C2)=C)CC[C@@H]3[C@@H](C(F)CCC(C)C)C)C
• InChI: 1S/C27H43FO/c1-18(2)8-15-26(28)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(29)12-9-19(22)3/h10-11,18,20,23-26,29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26?,27+/m0/s1
• InChIKey: BULPIFATHWIAFY-YAPHLITASA-N

Properties

• Density: 1g/cm³ (Cal.)
• Boiling point: 505.29°C at 760 mmHg (Cal.)
• Flash point: 311.843°C (Cal.)