[(3beta)-17-Carboxy-28-Norolean-12-En-3-Yl]3-O-beta-D-Glucopyranosyl-beta-D-Glucopyranosiduronic Acid
[CAS# 25406-56-8]

Identification

• Name: [(3beta)-17-Carboxy-28-Norolean-12-En-3-Yl]3-O-beta-D-Glucopyranosyl-beta-D-Glucopyranosiduronic Acid
• Synonyms: (2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-8A-Carboxy-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-8A-Carboxy-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,5-Dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-8A-Carboxy-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₂H₆₆O₁₄
• Molecular Weight: 794.98
• CAS Registry Number: 25406-56-8
• SMILES: [C@]47(C(=CC[C@@H]5[C@]3(CC[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O[C@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)C(=O)O)C([C@@H]3CC[C@@]45C)(C)C)C)[C@@H]6CC(C)(C)CC[C@@]6(CC7)C(=O)O)C
• InChI: 1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
• InChIKey: BQPYEFAVIPEQIK-CGCSGISQSA-N

Properties

• Density: 1.372g/cm³ (Cal.)
• Boiling point: 920.313°C at 760 mmHg (Cal.)
• Flash point: 271.616°C (Cal.)