1-{[3-(tert-butoxy)-2-hexadecanamido-3-oxopropyl]sulfanyl}-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

• ChemBase ID: 53170
• Molecular Formular: C58H111NO7S
• Molecular Mass: 966.56944
• Monoisotopic Mass: 965.8081259
• SMILES: S(CC(NC(=O)CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H111NO7S/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(60)59-53(57(63)66-58(4,5)6)51-67-50-52(65-56(62)48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)49-64-55(61)47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h52-53H,7-51H2,1-6H3,(H,59,60)
• InChIKey: GSRMFGLPZIIYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(tert-butoxy)-2-hexadecanamido-3-oxopropyl]sulfanyl}-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1-{[3-(tert-butoxy)-2-hexadecanamido-3-oxopropyl]sulfanyl}-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• Synonyms: 3-(3-tert-Butoxy-3-oxo-2-palmitamidopropylthio)-propane-1,2-diyl dipalmitate

Database IDs

• CAS Number: 87363-03-9
• MDL Number: MFCD12912150
• PubChem SID: 162057933
• PubChem CID: 18780347

CALCULATED PROPERTIES

• Acid pKa: 12.314882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 19.617464
• LogD (pH = 7.4): 19.61746
• Log P: 19.617464
• Molar Refractivity: 284.9738 cm^3
• Polarizability: 114.133514 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 55
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%