polygalasaponin XXVIII
[CAS# 176182-01-7]

Identification

• Name: polygalasaponin XXVIII
• Synonyms: (2S,3R,4S,4Ar,6Ar,6Br,8As,12As,14Ar,14Br)-8A-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-4,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxycarbonyl-2-Hydroxy-6B-(Hydroxymethyl)-4,6A,11,11,14B-Pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4-Carboxylic Acid; (2S,3R,4S,4Ar,6Ar,6Br,8As,12As,14Ar,14Br)-8A-[[(2S,3R,4S,5R,6R)-3-[[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[[(2S,3R,4S,5R)-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy-Oxomethyl]-2-Hydroxy-6B-(Hydroxymethyl)-4,6A,11,11,14B-Pentamethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4-Carboxylic Acid; (2S,3R,4S,4Ar,6Ar,6Br,8As,12As,14Ar,14Br)-8A-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-4,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxycarbonyl-2-Hydroxy-4,6A,11,11,14B-Pentamethyl-6B-Methylol-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4-Carboxylic Acid
• Molecular Formula: C₅₃H₈₄O₂₄
• Molecular Weight: 1105.23
• CAS Registry Number: 176182-01-7
• SMILES: [C@]8([C@H]2[C@]([C@H]1CC=C6[C@]([C@@]1(CC2)C)(CC[C@@]7(C(O[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H](O)[C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H](O)[C@@H](CO5)O)O)O)=O)CCC(C[C@@H]67)(C)C)CO)(C)C[C@@H]([C@@H]8O[C@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O)O)O)(C(=O)O)C
• InChI: 1S/C53H84O24/c1-21-30(58)34(62)40(75-43-38(66)35(63)39(22(2)72-43)74-42-36(64)31(59)26(57)19-70-42)45(71-21)77-47(69)52-13-12-48(3,4)16-24(52)23-8-9-28-49(5)17-25(56)41(76-44-37(65)33(61)32(60)27(18-54)73-44)51(7,46(67)68)29(49)10-11-50(28,6)53(23,20-55)15-14-52/h8,21-22,24-45,54-66H,9-20H2,1-7H3,(H,67,68)/t21-,22+,24+,25+,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43+,44+,45+,49-,50-,51+,52+,53+/m1/s1
• InChIKey: KVWTUWYHUKDWNS-LHJNYBJOSA-N

Properties

• Density: 1.516g/cm³ (Cal.)