(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,14,14alpha-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 108322-31-2]

Identification

• Name: (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,14,14alpha-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic 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]-3,4,5-Trihydroxy-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]-3,4,5-Trihydroxy-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]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₃₆H₅₆O₉
• Molecular Weight: 632.83
• CAS Registry Number: 108322-31-2 (26020-14-4)
• SMILES: [C@]36(C(=CC[C@@H]4[C@]2(CC[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)C(=O)O)C([C@@H]2CC[C@@]34C)(C)C)C)[C@@H]5CC(C)(C)CC[C@@]5(CC6)C(=O)O)C
• InChI: 1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
• InChIKey: IUCHKMAZAWJNBJ-RCYXVVTDSA-N

Properties

• Density: 1.276g/cm³ (Cal.)
• Boiling point: 750.771°C at 760 mmHg (Cal.)
• Flash point: 228.615°C (Cal.)