Dipsacus saponin B
[CAS# 152406-42-3]

Identification

• Name: Dipsacus saponin B
• Synonyms: (4As,6Ar,6As,6Br,10S,12Ar,14Br)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-4,5-Bis[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy]Tetrahydropyran-2-Yl]Oxy-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (4As,6Ar,6As,6Br,10S,12Ar,14Br)-10-[[(2S,3R,4S,5S)-3-[[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-4,5-Bis[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (4As,6Ar,6As,6Br,10S,12Ar,14Br)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-4,5-Bis[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy]Tetrahydropyran-2-Yl]Oxy-2,2,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
• Molecular Formula: C₅₉H₉₆O₂₆
• Molecular Weight: 1221.39
• CAS Registry Number: 152406-42-3
• SMILES: [C@@]78([C@@H]([C@@]6(C(C([C@@H](O[C@@H]3OC[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C)CC6)(CO)C)CC7)C)CC=C9[C@]8(CC[C@@]%10([C@@H]9CC(CC%10)(C)C)C(=O)O)C)C
• InChI: 1S/C59H96O26/c1-24-34(63)38(67)42(71)48(77-24)84-46-41(70)35(64)25(2)78-52(46)85-47-45(83-50-44(73)40(69)37(66)29(21-61)80-50)30(81-49-43(72)39(68)36(65)28(20-60)79-49)22-76-51(47)82-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,53(74)75)18-16-57(26,58)7/h9,24-25,27-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,25-,27+,28+,29+,30-,31?,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50+,51-,52-,55-,56?,57+,58+,59-/m0/s1
• InChIKey: XFQHPZLNJGZIIH-DELHDUSRSA-N

Properties

• Density: 1.489g/cm³ (Cal.)