3b-(Acetyloxy)-14,15b-Epoxy-5-Hydroxy-5b-Bufa-20,22-Dienolide
[CAS# 4029-68-9]

Identification

• Name: 3b-(Acetyloxy)-14,15b-Epoxy-5-Hydroxy-5b-Bufa-20,22-Dienolide
• Synonyms: 5-Beta-Bufa-20,22-Dienolide, 3-Beta,5-Dihydroxy-14,15-Beta-Epoxy-, 3-Acetate; 5Beta-Bufa-20,22-Dienolide, 14,15Beta-Epoxy-3Beta,5-Dihydroxy-, 3-Acetate (8Ci); Acetylmarinobufagin
• Molecular Formula: C₂₆H₃₄O₆
• Molecular Weight: 442.55
• CAS Registry Number: 4029-68-9
• SMILES: [C@]123[C@H](O1)C[C@@H]([C@]2(CCC4C3CC[C@]5([C@@]4(CC[C@@H](C5)OC(C)=O)C)O)C)C6=COC(C=C6)=O
• InChI: 1S/C26H34O6/c1-15(27)31-17-6-9-23(2)18-7-10-24(3)20(16-4-5-22(28)30-14-16)12-21-26(24,32-21)19(18)8-11-25(23,29)13-17/h4-5,14,17-21,29H,6-13H2,1-3H3/t17-,18?,19?,20+,21+,23+,24+,25-,26+/m0/s1
• InChIKey: SMEFDRPJDZWFRJ-BEUCWVFZSA-N

Properties

• Density: 1.293g/cm³ (Cal.)
• Boiling point: 584.08°C at 760 mmHg (Cal.)
• Flash point: 194.951°C (Cal.)