3beta,12beta,14-Trihydroxy-11-Oxo-5beta-Bufa-20,22-Dienolide
[CAS 17008-65-0]

Identification

• Name: 3beta,12beta,14-Trihydroxy-11-Oxo-5beta-Bufa-20,22-Dienolide
• Synonyms: 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-Trihydroxy-10,13-Dimethyl-11-Oxo-2,3,4,5,6,7,8,9,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Pyranone; 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-Trihydroxy-11-Keto-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pyran-2-One; Bufa-20,22-Dienolide, 3,12,14-Trihydroxy-11-Oxo-, (3Beta,5Beta,12Beta)-
• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.51
• CAS Registry Number: 17008-65-0
• SMILES: [C@]24([C@@]([C@@H]1CC[C@H]3[C@@]([C@H]1C([C@H]2O)=O)(CC[C@H](O)C3)C)(CC[C@@H]4C5=COC(C=C5)=O)O)C
• InChI: 1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1
• InChIKey: SOGONHOGEFLVPE-PUVOGLICSA-N

Properties

• Density: 1.35g/cm³ (Cal.)
• Boiling point: 635.849°C at 760 mmHg (Cal.)
• Flash point: 218.725°C (Cal.)