Esculentoside I
[CAS 141890-70-2]

Identification

• Name: Esculentoside I
• 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)-10-[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-11-Hydroxy-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)-10-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-11-Hydroxy-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)-10-[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-Methylol-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-11-Hydroxy-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: C₄₉H₇₈O₂₂
• Molecular Weight: 1019.14
• CAS Registry Number: 141890-70-2
• SMILES: [C@@]45([C@@H]([C@@]3(C([C@@]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H](O)[C@H]2O)CO)[C@@H](O)C3)(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/C49H78O22/c1-44(42(63)65-6)11-13-49(43(64)71-41-35(61)32(58)30(56)25(18-51)67-41)14-12-47(4)21(22(49)15-44)7-8-28-45(2)16-23(54)38(46(3,20-53)27(45)9-10-48(28,47)5)70-40-36(62)33(59)37(26(19-52)68-40)69-39-34(60)31(57)29(55)24(17-50)66-39/h7,22-41,50-62H,8-20H2,1-6H3/t22-,23+,24-,25-,26-,27?,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,44-,45+,46+,47-,48-,49+/m1/s1
• InChIKey: RVFKKJWNOMAQID-FIDPECDTSA-N

Properties

• Density: 1.501g/cm³ (Cal.)
• Boiling point: 1073.361°C at 760 mmHg (Cal.)
• Flash point: 302.344°C (Cal.)