1-Keto-24-methyl-25-hydroxycholecalciferol
[CAS# 108387-51-5]

Identification

• Name: 1-Keto-24-methyl-25-hydroxycholecalciferol
• Synonyms: (3Z,5S)-3-[(2E)-2-[(1S,3As,7Ar)-1-[(1R,4S)-5-Hydroxy-1,4,5-Trimethyl-Hexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-5-Hydroxy-2-Methylene-Cyclohexan-1-One; (3Z,5S)-3-[(2E)-2-[(1S,3As,7Ar)-1-[(1R,4S)-5-Hydroxy-1,4,5-Trimethylhexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-5-Hydroxy-2-Methylene-1-Cyclohexanone; (3Z,5S)-3-[(2E)-2-[(1S,3As,7Ar)-1-[(2R,5S)-6-Hydroxy-5,6-Dimethyl-Heptan-2-Yl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-5-Hydroxy-2-Methylidene-Cyclohexan-1-One
• Molecular Formula: C₂₈H₄₄O₃
• Molecular Weight: 428.65
• CAS Registry Number: 108387-51-5
• SMILES: [C@H]1(CC(C(C(/C1)=C\C=C3\[C@@H]2CC[C@@H]([C@@H](CC[C@H](C)C(C)(C)O)C)[C@@]2(C)CCC3)=C)=O)O
• InChI: 1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6H3/b21-11+,22-12-/t18-,19+,23+,24+,25+,28-/m1/s1
• InChIKey: VJDIEVNLNBFADS-BGNSBDTKSA-N

Properties

• Density: 1.052g/cm³ (Cal.)
• Boiling point: 573.355°C at 760 mmHg (Cal.)
• Flash point: 314.6°C (Cal.)