1,3-bis(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

• ChemBase ID: 153407
• Molecular Formular: C63H98O6
• Molecular Mass: 951.44862
• Monoisotopic Mass: 950.73634086
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,60H,4-15,22-24,31-33,40-42,49-59H2,1-3H3
• InChIKey: HYVJNYYVNIYMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
• IUPAC Traditional name: 1,3-bis(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
• Synonyms: 1,2,3-Tri-([cis,cis,cis,cis]-5,8,11,14-eicosatetraenoyl)glycerol; Triarachidonin

Database IDs

• CAS Number: 23314-57-0
• MDL Number: MFCD00056307
• PubChem SID: 162247546
• PubChem CID: 6244915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.915913
• LogD (pH = 7.4): 19.915913
• Log P: 19.915913
• Molar Refractivity: 309.9015 cm^3
• Polarizability: 116.29744 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C63H98O6

DETAILS

Sigma Aldrich - T6257

Packaging
Sealed ampule.