Theasaponin
[CAS# 11055-93-9]

Identification

• Name: Theasaponin
• Synonyms: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6Ar,6Bs,8R,8Ar,9R,10R,12As,14Ar,14Br)-9-Acetoxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-[(Z)-2-Methylbut-2-Enoyl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-5-[(2S,3R,4S,5S)-4,5-Dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-3-Hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6Ar,6Bs,8R,8Ar,9R,10R,12As,14Ar,14Br)-9-Acetoxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-[(Z)-2-Methyl-1-Oxobut-2-Enoxy]-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-5-[[(2S,3R,4S,5S)-4,5-Dihydroxy-3-[[(2S,3R,4S,5R)-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-3-Hydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6Ar,6Bs,8R,8Ar,9R,10R,12As,14Ar,14Br)-9-Acetoxy-8-Hydroxy-4,6A,6B,11,11,14B-Hexamethyl-10-[(Z)-2-Methylbut-2-Enoyl]Oxy-4,8A-Dimethylol-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-5-[(2S,3R,4S,5S)-4,5-Dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-3-Hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₅₉H₉₂O₂₇
• Molecular Weight: 1233.36
• CAS Registry Number: 11055-93-9
• SMILES: [C@@]17([C@@H]([C@@]6([C@@H](CC1)[C@@]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC6)(CO)C)C)CC=C8[C@]7(C[C@@H](O)[C@@]9([C@H]8CC([C@@H](OC(=O)C(/C)=C\C)[C@@H]9OC(=O)C)(C)C)CO)C)C
• InChI: 1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
• InChIKey: BWPGKXYWPBQBPV-MWQJAWBESA-N

Properties

• Density: 1.492g/cm³ (Cal.)