Soyasaponin III
[CAS# 55304-02-4]

Identification

• Name: Soyasaponin III
• Synonyms: (2S,3R,4S,5R,6R)-6-[[(6Ar,6Bs,8Ar,9S,12Ar,14Br)-9-Hydroxy-4-(Hydroxymethyl)-4,6A,6B,8A,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4-Dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3R,4S,5R,6R)-6-[[(6Ar,6Bs,8Ar,9S,12Ar,14Br)-9-Hydroxy-4-(Hydroxymethyl)-4,6A,6B,8A,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4-Dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3R,4S,5R,6R)-6-[[(6Ar,6Bs,8Ar,9S,12Ar,14Br)-9-Hydroxy-4,6A,6B,8A,11,11,14B-Heptamethyl-4-Methylol-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4-Dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 796.99
• CAS Registry Number: 55304-02-4
• SMILES: [C@@]56([C@]4(C([C@@]3(C(C(C(O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(=O)O)CC3)(CO)C)CC4)C)CC=C5[C@@H]7[C@@](CC6)([C@@H](O)CC(C7)(C)C)C)C)C
• InChI: 1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22-,23?,24?,25+,26?,27+,28+,29-,30+,31-,32+,33-,35+,36-,38-,39+,40?,41-,42-/m1/s1
• InChIKey: OKIHRVKXRCAJFQ-ZYNCYBBUSA-N

Properties

• Density: 1.373g/cm³ (Cal.)
• Boiling point: 910.812°C at 760 mmHg (Cal.)
• Flash point: 267.772°C (Cal.)