3beta,14-Dihydroxy-19-Oxobufa-4,20,22-Trienolide
[CAS# 510-62-3]

Identification

• Name: 3beta,14-Dihydroxy-19-Oxobufa-4,20,22-Trienolide
• Synonyms: (3S,10S,13R,14S,17R)-3,14-Dihydroxy-13-Methyl-17-(6-Oxo-3-Pyranyl)-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthrene-10-Carboxaldehyde; (3S,10S,13R,14S,17R)-3,14-Dihydroxy-17-(6-Ketopyran-3-Yl)-13-Methyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthrene-10-Carbaldehyde; Bufa-4,20,22-Trienolide, 3-Beta,14-Dihydroxy-19-Oxo-
• Molecular Formula: C₂₄H₃₀O₅
• Molecular Weight: 398.50
• CAS Registry Number: 510-62-3
• SMILES: [C@]24([C@@]([C@@H](C1=COC(C=C1)=O)CC2)(CCC5[C@]3(CC[C@@H](C=C3CCC45)O)C=O)C)O
• InChI: 1S/C24H30O5/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/h2,5,12-14,17-20,26,28H,3-4,6-11H2,1H3/t17-,18+,19?,20?,22+,23+,24-/m0/s1
• InChIKey: XMFOZWPYGNDNKK-JQUCYBTFSA-N

Properties

• Density: 1.3g/cm³ (Cal.)
• Boiling point: 609.779°C at 760 mmHg (Cal.)
• Flash point: 210.731°C (Cal.)