2-hydroxy-3-(octadecanoyloxy)(2H5)propyl octadecanoate

• ChemBase ID: 169732
• Molecular Formular: C39H76O5
• Molecular Mass: 625.01774
• Monoisotopic Mass: 624.56927553
• SMILES: C(C(COC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
• InChIKey: IZHVBANLECCAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(octadecanoyloxy)(^2H₅)propyl octadecanoate
• IUPAC Traditional name: 1,3-distearoyl-sn-glycerol-d5
• Synonyms: Octadecanoic Acid 2-Hydroxy-1,3-Propanediyl Ester-d5; 1,3-di-Stearin-d5; 1,3-Di-O-stearoylglycerol-d5; 1,3-Distearin-d5; 1,3-Distearoylglycerin-d5; 1,3-Distearoylglycerol-d5; Glycerin 1,3-Distearate-d5; Glycerol 1,3-Distearate-d5; Glyceryl 1,3-Distearate-d5; NSC 404229-d5; Stearic Acid Diglycerin Ester-d5; sn-1,3-Distearoylglycerol-d5; Glyceryl 1,3-Distearate-d5

Database IDs

• CAS Number: 1246523-69-2
• PubChem SID: 162263864
• PubChem CID: 9543983

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.781368
• LogD (pH = 7.4): 13.781368
• Log P: 13.781368
• Molar Refractivity: 186.1029 cm^3
• Polarizability: 74.723885 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrachloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - G601492

Glyceryl derivative.