Digoxigenin-3,12-Diacetate
[CAS# 6078-59-7]

Identification

• Name: Digoxigenin-3,12-Diacetate
• Synonyms: [(3S,5R,10S,12R,13S,14S,17R)-3-Acetoxy-14-Hydroxy-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-12-Yl] Acetate; Acetic Acid [(3S,5R,10S,12R,13S,14S,17R)-3-Acetoxy-14-Hydroxy-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-12-Yl] Ester; Acetic Acid [(3S,5R,10S,12R,13S,14S,17R)-3-Acetoxy-14-Hydroxy-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-12-Yl] Ester
• Molecular Formula: C₂₇H₃₈O₇
• Molecular Weight: 474.59
• CAS Registry Number: 6078-59-7
• SMILES: [C@]34([C@@](O)(C1C([C@@]2([C@H](CC1)C[C@@H](OC(=O)C)CC2)C)C[C@H]3OC(=O)C)CC[C@@H]4C5=CC(OC5)=O)C
• InChI: 1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21?,22?,23-,25+,26+,27+/m1/s1
• InChIKey: PERJXZOIRVHGPJ-UDSAXXSYSA-N

Properties

• Density: 1.246g/cm³ (Cal.)
• Boiling point: 589.151°C at 760 mmHg (Cal.)
• Flash point: 190.888°C (Cal.)