4-[(5R,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-3-Oxo-2,4,5,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]-5H-Furan-2-One
[CAS# 1102-88-1]

Identification

• Name: 4-[(5R,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-3-Oxo-2,4,5,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]-5H-Furan-2-One
• Synonyms: 4-[(5R,10S,13R,14S,17R)-14-Hydroxy-3-Keto-10,13-Dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 3-Dehydrodigitoxigenin; 3-Digitoxigenone
• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50
• CAS Registry Number: 1102-88-1
• EINECS: 214-159-0
• SMILES: [C@]34([C@@](O)(C1C([C@@]2([C@H](CC1)CC(=O)CC2)C)CC3)CC[C@@H]4C5=CC(OC5)=O)C
• InChI: 1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15-,17-,18?,19?,21+,22-,23+/m1/s1
• InChIKey: REJBTXQSIQFRRE-AVYQLUFWSA-N

Properties

• Density: 1.227g/cm³ (Cal.)
• Boiling point: 548.529°C at 760 mmHg (Cal.)
• Flash point: 188.772°C (Cal.)