(2S,3R,5S)-5-[(N-Formylleucyl)Oxy]-2-Hexyl-3-Hydroxyhexadecanoic Acid
[CAS# 130793-28-1]

Identification

• Name: (2S,3R,5S)-5-[(N-Formylleucyl)Oxy]-2-Hexyl-3-Hydroxyhexadecanoic Acid
• Synonyms: (2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity)
• Molecular Formula: C₂₉H₅₅NO₆
• Molecular Weight: 513.75
• CAS Registry Number: 130793-28-1
• SMILES: CCCCCCCCCCC[C@@H](C[C@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=O
• InChI: 1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26?,27+/m0/s1
• InChIKey: FKUNIADJSAJLGB-GEJAZINTSA-N

Properties

• Density: 1.006g/cm³ (Cal.)
• Boiling point: 645.833°C at 760 mmHg (Cal.)
• Flash point: 344.387°C (Cal.)
• Refractive index: 1.479 (Cal.)