3b,16b-Bis(Acetyloxy)-14,15b-Epoxy-5-Hydroxy-5b-Bufa-20,22-Dienolide
[CAS# 4189-91-7]

Identification

• Name: 3b,16b-Bis(Acetyloxy)-14,15b-Epoxy-5-Hydroxy-5b-Bufa-20,22-Dienolide
• Synonyms: 4-19-00-03010 (Beilstein Handbook Reference); Acetyl Cinobufotalin; Brn 0070158
• Molecular Formula: C₂₈H₃₆O₈
• Molecular Weight: 500.59
• CAS Registry Number: 4189-91-7
• SMILES: [C@]123[C@H](O1)[C@@H]([C@@H]([C@]2(CCC4C3CC[C@]5([C@@]4(CC[C@@H](C5)OC(C)=O)C)O)C)C6=COC(C=C6)=O)OC(C)=O
• InChI: 1S/C28H36O8/c1-15(29)34-18-7-10-25(3)19-8-11-26(4)22(17-5-6-21(31)33-14-17)23(35-16(2)30)24-28(26,36-24)20(19)9-12-27(25,32)13-18/h5-6,14,18-20,22-24,32H,7-13H2,1-4H3/t18-,19?,20?,22-,23+,24+,25+,26+,27-,28+/m0/s1
• InChIKey: OASAOOVBBYOWMZ-PPGSBRBXSA-N

Properties

• Density: 1.325g/cm³ (Cal.)
• Boiling point: 623.355°C at 760 mmHg (Cal.)
• Flash point: 203.364°C (Cal.)