3-O-(beta-Glucopyranosyl-(1-4)-beta-xylopyranosyl)-28-O-beta-glucopyranosylphytolaccagenic acid
[CAS# 130364-33-9]

Identification

• Name: 3-O-(beta-Glucopyranosyl-(1-4)-beta-xylopyranosyl)-28-O-beta-glucopyranosylphytolaccagenic acid
• Synonyms: O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] (2R,4Ar,6Ar,6As,6Br,9R,10S,12Ar,14Br)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-9-(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2,4A-Dicarboxylate; (2R,4Ar,6Ar,6As,6Br,9R,10S,12Ar,14Br)-10-[[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-9-(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2,4A-Dicarboxylic Acid O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl] Ester; (2R,4Ar,6Ar,6As,6Br,9R,10S,12Ar,14Br)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-2,6A,6B,9,12A-Pentamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2,4A-Dicarboxylic Acid O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl] Ester
• Molecular Formula: C₄₈H₇₆O₂₀
• Molecular Weight: 973.12
• CAS Registry Number: 130364-33-9
• SMILES: [C@@]45([C@@H]([C@@]3(C([C@@]([C@@H](O[C@@H]2OC[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H](O)[C@H]2O)CC3)(CO)C)CC4)C)CC=C6[C@]5(CC[C@@]7([C@@H]6C[C@@](CC7)(C(OC)=O)C)C(O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)=O)C)C
• InChI: 1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-40-37(59)34(56)31(53)25(19-50)65-40)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)67-38-35(57)32(54)26(20-63-38)66-39-36(58)33(55)30(52)24(18-49)64-39/h7,23-40,49-59H,8-21H2,1-6H3/t23-,24-,25-,26-,27?,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1
• InChIKey: UVWCAIWHFSJANE-HKNRWETISA-N

Properties

• Desity: 1.458g/cm³ (Cal.)
• Boiling point: 1016.787°C at 760 mmHg (Cal.)
• Flash point: 287.775°C (Cal.)