1,3-bis[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate

• ChemBase ID: 134067
• Molecular Formular: C75H140O6
• Molecular Mass: 1137.9105
• Monoisotopic Mass: 1137.0649922
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C75H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,72H,4-24,31-71H2,1-3H3/b28-25-,29-26-,30-27-
• InChIKey: KOBUHTMAMVEYSR-IUPFWZBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
• IUPAC Traditional name: 1,3-bis[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
• Synonyms: 1,2,3-Tri(cis-15-tetracosenoyl)glycerol; Trinervonin; Glyceryl trinervonate

Database IDs

• CAS Number: 81913-24-8
• MDL Number: MFCD00063452
• PubChem SID: 162228344; 24900222
• PubChem CID: 16220022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 28.50803
• LogD (pH = 7.4): 28.50803
• Log P: 28.50803
• Molar Refractivity: 355.0641 cm^3
• Polarizability: 140.56596 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 71
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98% (GC)

DETAILS

Sigma Aldrich - T4757

包装
Sealed ampule.