14-Hydroxy-3,19-Dioxobufa-4,20,22-Trienolide
[CAS# 21887-06-9]

Identification

• Name: 14-Hydroxy-3,19-Dioxobufa-4,20,22-Trienolide
• Synonyms: (8R,9S,10S,13R,14S,17R)-14-Hydroxy-13-Methyl-3-Oxo-17-(6-Oxo-3-Pyranyl)-2,6,7,8,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthrene-10-Carboxaldehyde; (8R,9S,10S,13R,14S,17R)-14-Hydroxy-3-Keto-17-(6-Ketopyran-3-Yl)-13-Methyl-2,6,7,8,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthrene-10-Carbaldehyde; Bufa-4,20,22-Trienolide, 3,19-Dioxo-14-Hydroxy-
• Molecular Formula: C₂₄H₂₈O₅
• Molecular Weight: 396.48
• CAS Registry Number: 21887-06-9
• SMILES: [C@H]35[C@]1(O)[C@@]([C@H](CC1)C2=COC(=O)C=C2)(CC[C@@H]3[C@@]4(C(=CC(=O)CC4)CC5)C=O)C
• InChI: 1S/C24H28O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,12-14,18-20,28H,3-4,6-11H2,1H3/t18-,19+,20-,22-,23-,24+/m1/s1
• InChIKey: SXVGJSSQJJOPFC-HJAATKQZSA-N

Properties

• Density: 1.298g/cm³ (Cal.)
• Boiling point: 614.448°C at 760 mmHg (Cal.)
• Flash point: 213.462°C (Cal.)