3beta-[(6-Deoxy-2-O,3-O-Isopropylidene-alpha-L-Mannopyranosyl)Oxy]-14-Hydroxybufa-4,20,22-Trienolide
[CAS 21590-25-0]

Identification

• Name: 3beta-[(6-Deoxy-2-O,3-O-Isopropylidene-alpha-L-Mannopyranosyl)Oxy]-14-Hydroxybufa-4,20,22-Trienolide
• Synonyms: 5-[(3S,10R,13R,14S,17R)-14-Hydroxy-3-[[(4S,7R)-7-Hydroxy-2,2,6-Trimethyl-4,6,7,7A-Tetrahydro-3Ah-[1,3]Dioxolo[4,5-C]Pyran-4-Yl]Oxy]-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Pyranone; 3-Beta-(2,3-O-Isopropylidenrhamnosido)-14-Beta-Hydroxy-4,20,22-Bufatrienolid [German]; Bufa-4,20,22-Trienolide, 3-Beta-((6-Deoxy-2,3-O-Isopropylidene-Alpha-L-Mannopyra
• Molecular Formula: C₃₃H₄₆O₈
• Molecular Weight: 570.72
• CAS Registry Number: 21590-25-0
• SMILES: [C@@]13(O)[C@@]([C@H](CC1)C2=COC(=O)C=C2)(CCC6C3CCC7=C[C@@H](O[C@H]4OC([C@@H](O)C5OC(OC45)(C)C)C)CC[C@]67C)C
• InChI: 1S/C33H46O8/c1-18-26(35)27-28(41-30(2,3)40-27)29(38-18)39-21-10-13-31(4)20(16-21)7-8-24-23(31)11-14-32(5)22(12-15-33(24,32)36)19-6-9-25(34)37-17-19/h6,9,16-18,21-24,26-29,35-36H,7-8,10-15H2,1-5H3/t18?,21-,22+,23?,24?,26+,27?,28?,29+,31-,32+,33-/m0/s1
• InChIKey: DHXYKQBZTQTODL-LJSSCIMDSA-N

Properties

• Density: 1.285g/cm³ (Cal.)
• Boiling point: 720.126°C at 760 mmHg (Cal.)
• Flash point: 228.203°C (Cal.)