1-O-({1-[({(1R)-1-{3-[(E)-2-(7-Chloro-2-Quinolinyl)Vinyl]Phenyl}-3-[2-(2-Hydroxy-2-Propanyl)Phenyl]Propyl}Sulfanyl)Methyl]Cyclopropyl}Acetyl)-beta-D-Glucopyranuronic Acid
[CAS# 188717-17-1]

Identification

• Name: 1-O-({1-[({(1R)-1-{3-[(E)-2-(7-Chloro-2-Quinolinyl)Vinyl]Phenyl}-3-[2-(2-Hydroxy-2-Propanyl)Phenyl]Propyl}Sulfanyl)Methyl]Cyclopropyl}Acetyl)-beta-D-Glucopyranuronic Acid
• Synonyms: Montelukast acyl-¦Â-D-glucuronide; Montelukast acyl-b-D-glucuronide
• Molecular Formula: C₄₁H₄₄ClNO₉S
• Molecular Weight: 762.31
• CAS Registry Number: 188717-17-1
• SMILES: O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC6(CS[C@@H](c4cccc(\C=C\c2nc3c(cc2)ccc(Cl)c3)c4)CCc5ccccc5C(O)(C)C)CC6
• InChI: 1S/C41H44ClNO9S/c1-40(2,50)30-9-4-3-7-25(30)13-17-32(27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(42)21-31(26)43-29)53-23-41(18-19-41)22-33(44)51-39-36(47)34(45)35(46)37(52-39)38(48)49/h3-12,14-16,20-21,32,34-37,39,45-47,50H,13,17-19,22-23H2,1-2H3,(H,48,49)/b15-10+/t32-,34+,35+,36-,37+,39-/m1/s1
• InChIKey: SXJRVQZUUOADNS-IIHPLMAZSA-N

Properties

• Density: 1.428g/cm³ (Cal.)
• Boiling point: 900.895°C at 760 mmHg (Cal.)
• Flash point: 498.643°C (Cal.)
• Refractive index: 1.69 (Cal.)