3-[(2R,3S,4S,5R,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-hydroxy-oxan-2-yl]oxy-6-bromo-3-hydroxy-3,5-bis(2-oxoethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]propanoic acid
[CAS# 115921-25-0]

Identification

• Name: 3-[(2R,3S,4S,5R,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-hydroxy-oxan-2-yl]oxy-6-bromo-3-hydroxy-3,5-bis(2-oxoethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]propanoic acid
• Synonyms: 3-[(2R,3S,4S,5R,6S)-5-[(2R,3R,4R,5S,6R)-3-Acetamido-5-Acetoxy-6-(Acetoxymethyl)-4-Hydroxy-Tetrahydropyran-2-Yl]Oxy-6-Bromo-3-Hydroxy-3,5-Bis(2-Oxoethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-Triacetoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Propanoic Acid; 3-[(2R,3S,4S,5R,6S)-5-[[(2R,3R,4R,5S,6R)-3-Acetamido-5-Acetoxy-6-(Acetoxymethyl)-4-Hydroxy-2-Tetrahydropyranyl]Oxy]-6-Bromo-3-Hydroxy-3,5-Bis(2-Oxoethyl)-4-[[(2S,3S,4R,5R,6S)-3,4,5-Triacetoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Propanoic Acid; 3-[(2R,3S,4S,5R,6S)-5-[(2R,3R,4R,5S,6R)-3-Acetamido-5-Acetoxy-6-(Acetoxymethyl)-4-Hydroxy-Tetrahydropyran-2-Yl]Oxy-6-Bromo-3-Hydroxy-3,5-Bis(2-Ketoethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-Triacetoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Propionic Acid
• Molecular Formula: C₃₆H₅₀BrNO₂₂
• Molecular Weight: 928.69
• CAS Registry Number: 115921-25-0
• SMILES: [C@@H]3([C@](O[C@@H]1[C@@H]([C@@H](O)[C@H](OC(=O)C)[C@H](O1)COC(=O)C)NC(=O)C)([C@@H](O[C@H]2[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](O2)C)[C@@](O)([C@H](O3)CCC(=O)O)CC=O)CC=O)Br
• InChI: 1S/C36H50BrNO22/c1-15-27(53-18(4)43)29(55-20(6)45)30(56-21(7)46)32(52-15)59-33-35(50,10-12-39)23(8-9-24(47)48)58-34(37)36(33,11-13-40)60-31-25(38-16(2)41)26(49)28(54-19(5)44)22(57-31)14-51-17(3)42/h12-13,15,22-23,25-34,49-50H,8-11,14H2,1-7H3,(H,38,41)(H,47,48)/t15-,22+,23+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+/m0/s1
• InChIKey: YEXNVOGGZXRLGA-ICQDQWLCSA-N

Properties

• Density: 1.523g/cm³ (Cal.)
• Boiling point: 961.785°C at 760 mmHg (Cal.)
• Flash point: 535.469°C (Cal.)