Esculentoside K
[CAS# 130364-34-0]

Identification

• Name: Esculentoside K
• 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-[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-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-[[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-4-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-3-[[(2S,3R,4S,5R)-3,4,5-Trihydroxy-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-[(2R,3R,4S,5R,6R)-5-Hydroxy-6-Methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-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: C₅₄H₈₆O₂₅
• Molecular Weight: 1135.26
• CAS Registry Number: 130364-34-0
• SMILES: [C@@]56([C@@H]([C@@]4(C([C@@]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CO)CC4)(CO)C)CC5)C)CC=C7[C@]6(CC[C@@]8([C@@H]7C[C@@](CC8)(C(OC)=O)C)C(O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)=O)C)C
• InChI: 1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-40(68)37(65)34(62)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(78-43-38(66)32(60)25(59)21-72-43)41(35(63)28(20-57)75-46)77-44-39(67)36(64)33(61)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25-,26-,27-,28-,29?,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,49-,50+,51+,52-,53-,54+/m1/s1
• InChIKey: AMQRUZXXGQEOGN-IOQLHXQASA-N

Properties

• Density: 1.513g/cm³ (Cal.)