21beta-[2-O-(beta-D-Glucopyranosyl)-beta-D-Glucopyranosyloxy]-3beta,23-Dihydroxyolean-12-En-28-Oic Acid
[CAS# 103766-07-0]

Identification

• Name: 21beta-[2-O-(beta-D-Glucopyranosyl)-beta-D-Glucopyranosyloxy]-3beta,23-Dihydroxyolean-12-En-28-Oic Acid
• Synonyms: (3R,4Ar,6As,6As,6Br,9S,10R,12Ar,14Br)-3-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-10-Hydroxy-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; (3R,4Ar,6As,6As,6Br,9S,10R,12Ar,14Br)-3-[[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-10-Hydroxy-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; (3R,4Ar,6As,6As,6Br,9S,10R,12Ar,14Br)-3-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-10-Hydroxy-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: C₄₂H₆₈O₁₅
• Molecular Weight: 812.99
• CAS Registry Number: 103766-07-0
• SMILES: [C@@]13([C@]4(C(=CC[C@H]1[C@@]2(C([C@]([C@H](O)CC2)(CO)C)CC3)C)[C@@H]7[C@@](CC4)(C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CO)C(C7)(C)C)C(=O)O)C)C
• InChI: 1S/C42H68O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-26(46)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,36(52)53)16-27(37)56-35-33(31(50)29(48)23(18-44)55-35)57-34-32(51)30(49)28(47)22(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23-,24?,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41-,42-/m1/s1
• InChIKey: UXNJZCIDKFVLKW-PFDZANHXSA-N

Properties

• Density: 1.408g/cm³ (Cal.)
• Boiling point: 944.046°C at 760 mmHg (Cal.)
• Flash point: 278.037°C (Cal.)