1-hydroxy-3-(octadec-9-enoyloxy)(1,2,3-13C3)propan-2-yl octadec-9-enoate

• ChemBase ID: 135763
• Molecular Formular: C39H72O5
• Molecular Mass: 623.96394451
• Monoisotopic Mass: 623.54803992
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[13CH2][13CH]([13CH2]O)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[13CH2][13CH](OC(=O)CCCCCCC/C=C/CCCCCCCC)[13CH2]O
• InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/i35+1,36+1,37+1
• InChIKey: AFSHUZFNMVJNKX-KYIAIXROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(octadec-9-enoyloxy)(1,2,3-^1^3C₃)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: 1-hydroxy-3-(octadec-9-enoyloxy)(1,2,3-^1^3C₃)propan-2-yl octadec-9-enoate
• Synonyms: (±)-1,2-Diolein-13C3 (glycerol-13C3); 1,2-Di(cis-9-octadecenoyl)-rac-glycerol-13C3; 1,2-Dioleoyl-rac-glycerol-13C3; rac-Glyceryl-13C3-1,2-dioleate; (±)-1,2-二油精-13C3 (甘油-13C3); 1,2-二(顺式-9-油酰基)-rac-甘油-13C3; 1,2-二油酰基-rac-甘油-13C3; rac-甘油-13C3-1,2-二油酸酯

Database IDs

• MDL Number: MFCD12546077
• PubChem SID: 162230036
• PubChem CID: 71309415

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.057525
• LogD (pH = 7.4): 13.057525
• Log P: 13.057525
• Molar Refractivity: 188.3361 cm^3
• Polarizability: 74.24763 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Shipped in: dry ice
• Mol. Weight: mol wt 623.93 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C36H72O5

DETAILS

Sigma Aldrich - 709077

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.