(1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate

• ChemBase ID: 287496
• Molecular Formular: C60H114O8
• Molecular Mass: 963.54236
• Monoisotopic Mass: 962.85137061
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)CO
• InChI: InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59-,60-/m1/s1
• InChIKey: HWKVXMKNXIZHLF-LLPUSWRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: (1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate
• Synonyms: Sorbitan tristearate

Database IDs

• CAS Number: 26658-19-5
• MDL Number: MFCD00151165
• PubChem SID: 180673027
• PubChem CID: 18392204

CALCULATED PROPERTIES

• Acid pKa: 14.564579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 20.862259
• LogD (pH = 7.4): 20.862259
• 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

Product Information

• Purity: 95+%