Digitoxigenin-3-acetate
[CAS# 808-19-5]

Identification

• Name: Digitoxigenin-3-acetate
• Synonyms: Acetic Acid [(3S,5R,10S,13R,14S,17R)-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-3-Yl] Ester; Acetic Acid [(3S,5R,10S,13R,14S,17R)-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-3-Yl] Ester; [(3S,5R,10S,13R,14S,17R)-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-3-Yl] Ethanoate
• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.56
• CAS Registry Number: 808-19-5
• EINECS: 212-363-4
• SMILES: [C@@]13(O)[C@@]([C@H](CC1)C2=CC(OC2)=O)(CCC4C3CC[C@H]5[C@@]4(CC[C@H](OC(=O)C)C5)C)C
• InChI: 1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20?,21?,23+,24-,25+/m1/s1
• InChIKey: WJOGTCZNZPHODB-QWTCUPQZSA-N

Properties

• Density: 1.207g/cm³ (Cal.)
• Boiling point: 553.267°C at 760 mmHg (Cal.)
• Flash point: 183.586°C (Cal.)