3-Acetyldigoxigenin
[CAS# 80680-86-0]

Identification

• Name: 3-Acetyldigoxigenin
• Synonyms: Acetic Acid [(3S,5R,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ester; Acetic Acid [(3S,5R,10S,12R,13S,14S,17R)-12,14-Dihydroxy-17-(5-Keto-2H-Furan-3-Yl)-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,5R,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ethanoate
• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.56
• CAS Registry Number: 80680-86-0
• SMILES: [C@]34([C@@](O)(C1C([C@@]2([C@H](CC1)C[C@@H](OC(=O)C)CC2)C)C[C@H]3O)CC[C@@H]4C5=CC(OC5)=O)C
• InChI: 1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-20(23)12-21(27)24(3)18(7-9-25(19,24)29)15-10-22(28)30-13-15/h10,16-21,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18-,19?,20?,21-,23+,24+,25+/m1/s1
• InChIKey: BRPTXGUNXVNFHJ-KDLVOSJUSA-N

Properties

• Density: 1.261g/cm³ (Cal.)
• Boiling point: 590.159°C at 760 mmHg (Cal.)
• Flash point: 197.143°C (Cal.)