Vaccaroside
[CAS# 105762-16-1]

Identification

• Name: Vaccaroside
• Synonyms: (2S,3R,4S,5R,6S)-6-[[(3S,4S,4Ar,6Ar,6Bs,8As,12Ar,14Ar,14Br)-8A-Carboxy-4-Formyl-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3R,4S,5R,6S)-6-[[(3S,4S,4Ar,6Ar,6Bs,8As,12Ar,14Ar,14Br)-8A-Carboxy-4-Formyl-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3R,4S,5R,6S)-6-[[(3S,4S,4Ar,6Ar,6Bs,8As,12Ar,14Ar,14Br)-8A-Carboxy-4-Methanoyl-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₃₆H₅₄O₁₀
• Molecular Weight: 646.82
• CAS Registry Number: 105762-16-1
• SMILES: [C@@]14([C@@H]([C@@]3([C@@H](CC1)[C@]([C@@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)CC3)(C)C=O)C)CC=C5[C@]4(CC[C@@]6([C@@H]5CC(CC6)(C)C)C(O)=O)C)C
• InChI: 1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t20-,21-,22-,23+,24+,25-,26-,27+,29+,32+,33+,34-,35-,36+/m1/s1
• InChIKey: NUSHOJSYOLRGAX-MNUGVRNGSA-N

Properties

• Density: 1.313g/cm³ (Cal.)
• Boiling point: 777.912°C at 760 mmHg (Cal.)
• Flash point: 238.144°C (Cal.)