3beta-[(4-O-beta-D-Glucopyranosyl-6-Deoxy-alpha-L-Mannopyranosyl)Oxy]-12beta,14-Dihydroxybufa-4,20,22-Trienolide
[CAS# 21305-13-5]

Identification

• Name: 3beta-[(4-O-beta-D-Glucopyranosyl-6-Deoxy-alpha-L-Mannopyranosyl)Oxy]-12beta,14-Dihydroxybufa-4,20,22-Trienolide
• Synonyms: 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-12,14-Dihydroxy-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pyran-2-One; 5-[(3S,10R,12R,13S,14S,17R)-3-[[(2S,3S,4R,5S,6S)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-12,14-Dihydroxy-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Pyranone; 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-Dihydroxy-6-Methylol-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-12,14-Dihydroxy-10,13-Dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pyran-2-One
• Molecular Formula: C₃₆H₅₂O₁₄
• Molecular Weight: 708.80
• CAS Registry Number: 21305-13-5
• SMILES: [C@]13([C@@]([C@H](CC1)C2=COC(C=C2)=O)([C@@H](CC4C3CCC5=C[C@H](CC[C@]45C)O[C@H]6O[C@H]([C@H]([C@@H]([C@@H]6O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)CO)O)C)O
• InChI: 1S/C36H52O14/c1-16-26(40)27(41)29(43)32(47-16)50-31-23(14-37)49-33(30(44)28(31)42)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3/t16-,19+,20-,21?,22?,23+,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+/m1/s1
• InChIKey: XTWOVFUZCWTCGK-SUHMDECMSA-N

Properties

• Density: 1.482g/cm³ (Cal.)
• Boiling point: 922.415°C at 760 mmHg (Cal.)
• Flash point: 286.183°C (Cal.)