3b,14-Dihydroxy-19-Oxo-5a-Bufa-20,22-Dienolide
[CAS# 468-18-8]

Identification

• Name: 3b,14-Dihydroxy-19-Oxo-5a-Bufa-20,22-Dienolide
• Synonyms: (3S,5S,10R,13R,14S,17R)-3,14-Dihydroxy-13-Methyl-17-(6-Oxo-3-Pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthrene-10-Carboxaldehyde; (3S,5S,10R,13R,14S,17R)-3,14-Dihydroxy-17-(6-Ketopyran-3-Yl)-13-Methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthrene-10-Carbaldehyde; 3-Beta,14-Dihydroxy-19-Oxo-5-Alpha-Bufa-20,22-Dienolide
• Molecular Formula: C₂₄H₃₂O₅
• Molecular Weight: 400.51
• CAS Registry Number: 468-18-8
• SMILES: [C@]45(C1C([C@@]2([C@](CC1)([C@H](CC2)C3=COC(C=C3)=O)C)O)CC[C@H]4C[C@H](CC5)O)C=O
• InChI: 1S/C24H32O5/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/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17-,18+,19?,20?,22+,23+,24-/m0/s1
• InChIKey: STSJQAAJJHGCMJ-NJAYUKRKSA-N

Properties

• Density: 1.328g/cm³ (Cal.)
• Boiling point: 592.439°C at 760 mmHg (Cal.)
• Flash point: 203.018°C (Cal.)