1-(octadecanoyloxy)-3-[(1-13C)octanoyloxy]propan-2-yl octadecanoate

• ChemBase ID: 135053
• Molecular Formular: C47H90O6
• Molecular Mass: 752.20655484
• Monoisotopic Mass: 751.67709544
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO[13C](=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO[13C](=O)CCCCCCC
• InChI: InChI=1S/C47H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-12-9-6-3)53-47(50)41-38-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/i45+1
• InChIKey: UOLYQWJYDWFXFZ-LCSWIJNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octadecanoyloxy)-3-[(1-^1^3C)octanoyloxy]propan-2-yl octadecanoate
• IUPAC Traditional name: 1-(octadecanoyloxy)-3-[(1-^1^3C)octanoyloxy]propan-2-yl octadecanoate
• Synonyms: 1,2-Distearoyl-3-octanoyl-1-13C-rac-glycerol; Glyceryl 1,2-dioctadecanoate-3-octanoate-1-13C; Glyceryl 1,2-distearate-3-octanoate-1-13C; 1,2-二(十八酸酯)-3-辛酸甘油酯-1-13C; 1,2-二硬脂酰-3-辛酰-1-13C-rac-甘油; 1,2-二硬脂酸酯-3-辛酸甘油酯-1-13C

Database IDs

• MDL Number: MFCD04118131
• PubChem SID: 162229328
• PubChem CID: 71309052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.145872
• LogD (pH = 7.4): 17.145872
• Log P: 17.145872
• Molar Refractivity: 222.8863 cm^3
• Polarizability: 89.60583 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 46
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 752.21 by atom % calculation
• Empirical Formula (Hill Notation): 13CC46H90O6

DETAILS

Sigma Aldrich - 572535

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.