[(2R)-2-Hexadecanoyloxy-3-[Hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-Trihydroxy-4,5-Diphosphonooxycyclohexyl]Oxyphosphoryl]Oxypropyl] Hexadecanoate
[CAS# 165883-85-2]

Identification

• Name: [(2R)-2-Hexadecanoyloxy-3-[Hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-Trihydroxy-4,5-Diphosphonooxycyclohexyl]Oxyphosphoryl]Oxypropyl] Hexadecanoate
• Synonyms: [(2R)-2-Hexadecanoyloxy-3-[Hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-Trihydroxy-4,5-Diphosphonooxy-Cyclohexoxy]Phosphoryl]Oxy-Propyl] Hexadecanoate; Hexadecanoic Acid [(2R)-3-[Hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-Trihydroxy-4,5-Diphosphonooxycyclohexoxy]Phosphoryl]Oxy-2-(1-Oxohexadecoxy)Propyl] Ester; Palmitic Acid [(2R)-2-Hexadecanoyloxy-3-[Hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-Trihydroxy-4,5-Diphosphonooxy-Cyclohexoxy]Phosphoryl]Oxy-Propyl] Ester
• Molecular Formula: C₄₁H₈₁O₁₉P₃
• Molecular Weight: 971.00
• CAS Registry Number: 165883-85-2
• SMILES: [C@@H]1(O[P](=O)(O)O)[C@@H](O[P](=O)(O)O)[C@H](O)[C@@H](O)[C@H](O[P](OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(=O)O)[C@@H]1O
• InChI: 1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38+,39+,40+,41+/m1/s1
• InChIKey: HKWJHKSHEWVOSS-OMDJCSNQSA-N

Properties

• Density: 1.273g/cm³ (Cal.)
• Boiling point: 995.949°C at 760 mmHg (Cal.)
• Flash point: 556.13°C (Cal.)