(3beta,4beta,21beta,22beta)-22-((3-O-beta-D-Glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid
[CAS# 78693-93-3]

Identification

• Name: (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-Glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid
• Synonyms: (2S,3R,4S,5R,6R)-6-[[(6Ar,6Bs,8Ar,9R,10S,12Ar,14Br)-9-[(2S,3R,4S,5S)-3,5-Dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-10-Hydroxy-4-(Hydroxymethyl)-4,6A,6B,8A,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4-Dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3R,4S,5R,6R)-6-[[(6Ar,6Bs,8Ar,9R,10S,12Ar,14Br)-9-[[(2S,3R,4S,5S)-3,5-Dihydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-10-Hydroxy-4-(Hydroxymethyl)-4,6A,6B,8A,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4-Dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3R,4S,5R,6R)-6-[[(6Ar,6Bs,8Ar,9R,10S,12Ar,14Br)-9-[(2S,3R,4S,5S)-3,5-Dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-10-Hydroxy-4,6A,6B,8A,11,11,14B-Heptamethyl-4-Methylol-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4-Dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₅₃H₈₆O₂₄
• Molecular Weight: 1107.25
• CAS Registry Number: 78693-93-3
• SMILES: [C@@]59([C@]4(C([C@@]3(C(C(C(O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(=O)O)CC3)(CO)C)CC4)C)CC=C5[C@@H]8[C@]([C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@H]7O)[C@@H](O)C(C8)(C)C)(CC9)C)C)C
• InChI: 1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23+,24-,25-,26?,27?,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,44+,45-,46+,47-,49-,50+,51?,52-,53-/m1/s1
• InChIKey: QSWYVJWAKZGGIL-ISQBHCSUSA-N

Properties

• Density: 1.517g/cm³ (Cal.)