2-Hydroxy-4-[2-Hydroxy-6-Pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxybenzoyl]Oxy-6-Methylbenzoic Acid
[CAS# 153821-50-2]

Identification

• Name: 2-Hydroxy-4-[2-Hydroxy-6-Pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxybenzoyl]Oxy-6-Methylbenzoic Acid
• Synonyms: 2-Hydroxy-4-[2-Hydroxy-6-Pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Benzoyl]Oxy-6-Methyl-Benzoic Acid; 2-Hydroxy-4-[[2-Hydroxy-6-Pentadecyl-4-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Phenyl]-Oxomethoxy]-6-Methylbenzoic Acid; 2-Hydroxy-4-[2-Hydroxy-6-Pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Benzoyl]Oxy-6-Methyl-Benzoic Acid
• Molecular Formula: C₃₆H₅₂O₁₂
• Molecular Weight: 676.80
• CAS Registry Number: 153821-50-2
• SMILES: [C@@H]3(OC1=CC(=C(C(=C1)O)C(OC2=CC(=C(C(=C2)O)C(=O)O)C)=O)CCCCCCCCCCCCCCC)O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO
• InChI: 1S/C36H52O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18-25(47-36-33(42)32(41)31(40)28(21-37)48-36)20-27(39)30(23)35(45)46-24-17-22(2)29(34(43)44)26(38)19-24/h17-20,28,31-33,36-42H,3-16,21H2,1-2H3,(H,43,44)/t28-,31+,32+,33-,36-/m1/s1
• InChIKey: PAQGKQJWHLLQLF-DIARTVEHSA-N

Properties

• Density: 1.27g/cm³ (Cal.)
• Boiling point: 836.548°C at 760 mmHg (Cal.)
• Flash point: 254.461°C (Cal.)