2-[(2R,3S,4R)-4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

• ChemBase ID: 129586
• Molecular Formular: C60H114O8
• Molecular Mass: 963.54236
• Monoisotopic Mass: 962.85137061
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55?,59+,60-/m1/s1
• InChIKey: IJCWFDPJFXGQBN-BIFNRIDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3S,4R)-4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate
• IUPAC Traditional name: sorbitan tristearate
• Synonyms: Sorbitan trioctadecanoate; E492; Anhydrosorbitan tristearate; Anhydrosorbitol tristearate; Sorbitan tristearate

Database IDs

• CAS Number: 26658-19-5
• EC Number: 247-891-4
• PubChem SID: 162223876
• PubChem CID: 62815
• Wikipedia Title: Sorbitan_tristearate

CALCULATED PROPERTIES

• Acid pKa: 13.31137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 20.862259
• LogD (pH = 7.4): 20.862257
• Log P: 20.862259
• Molar Refractivity: 283.2737 cm^3
• Polarizability: 114.12802 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 56
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Waxy solid