(1beta,3beta,5beta,8xi,9xi,10xi,11alpha,19R)-1-Acetoxy-3,5,14,19-Tetrahydroxy-11,19-Epoxybufa-20,22-Dienolide
[CAS# 125339-13-1]

Identification

• Name: (1beta,3beta,5beta,8xi,9xi,10xi,11alpha,19R)-1-Acetoxy-3,5,14,19-Tetrahydroxy-11,19-Epoxybufa-20,22-Dienolide
• Synonyms: Bryophyllin B; Bufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1β,3β,5β,11α,19R)-
• Molecular Formula: C₂₆H₃₄O₉
• Molecular Weight: 490.54
• CAS Registry Number: 125339-13-1
• SMILES: O=C\1O\C=C(/C=C/1)[C@H]2CC[C@@]4(O)[C@]2(C)C[C@H]5O[C@@H](O)C36[C@H](OC(=O)C)C[C@H](O)C[C@@]3(O)CCC4C56
• InChI: 1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17?,18+,19+,21?,22+,23+,24-,25-,26?/m0/s1
• InChIKey: IJJFGJIZGZSCBF-PFNUTFQISA-N

Properties

• Density: 1.463g/cm³ (Cal.)
• Boiling point: 700.097°C at 760 mmHg (Cal.)
• Flash point: 236.015°C (Cal.)
• Refractive index: 1.643 (Cal.)