Esculentoside N
[CAS# 141890-69-9]

Identification

• Name: Esculentoside N
• Synonyms: O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] (2R,4Ar,6Ar,6As,6Br,9R,10R,11S,12Ar,14Br)-11-Hydroxy-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,10R,11S,12Ar,14Br)-11-Hydroxy-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,10R,11S,12Ar,14Br)-11-Hydroxy-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: C₅₄H₈₆O₂₆
• Molecular Weight: 1151.26
• CAS Registry Number: 141890-69-9
• 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)[C@@H](O)C4)(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/C54H86O26/c1-49(47(70)72-6)11-13-54(48(71)80-45-39(69)36(66)33(63)27(18-56)75-45)14-12-52(4)22(23(54)15-49)7-8-30-50(2)16-24(59)42(51(3,21-58)29(50)9-10-53(30,52)5)79-46-41(78-43-37(67)31(61)25(60)20-73-43)40(34(64)28(19-57)76-46)77-44-38(68)35(65)32(62)26(17-55)74-44/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,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: WVJDSQFWFCCTAH-BKWLPVKJSA-N

Properties

• Density: 1.539g/cm³ (Cal.)