3beta-Hydroxy-5beta-Bufa-14,20,22-Trienolide
[CAS# 7439-77-2]

Identification

• Name: 3beta-Hydroxy-5beta-Bufa-14,20,22-Trienolide
• Synonyms: 5-(3-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-2-Pyranone; 14-Anhydrobufalin; 14-Dehydrobufalin
• Molecular Formula: C₂₄H₃₂O₃
• Molecular Weight: 368.52
• CAS Registry Number: 7439-77-2
• SMILES: CC12CCC(O)CC1CCC4C2CCC5(C)C(C3=COC(=O)C=C3)CC=C45
• InChI: 1S/C24H32O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,7-8,14,16-19,21,25H,4-6,9-13H2,1-2H3
• InChIKey: LPARRDGBTTTYTR-UHFFFAOYSA-N

Properties

• Density: 1.18g/cm³ (Cal.)
• Boiling point: 544.776°C at 760 mmHg (Cal.)
• Flash point: 218.615°C (Cal.)