1-(hexadecanoyloxy)-3-(octadec-10-enoyloxy)(2H5)propan-2-yl octadeca-9,12-dienoate

• ChemBase编号: 136341
• 分子式: C55H100O6
• 平均质量: 857.3789
• 单一同位素质量: 856.75199092
• SMILES: C(C(COC(=O)CCCCCCCC/C=C/CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,22,25-26,28,52H,4-16,18-19,21,23-24,27,29-51H2,1-3H3
• InChIKey: FHSLPRLHVWRPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(hexadecanoyloxy)-3-(octadec-10-enoyloxy)(^2H₅)propan-2-yl octadeca-9,12-dienoate
• IUPAC传统名: 1-(hexadecanoyloxy)-3-(octadec-10-enoyloxy)(^2H₅)propan-2-yl octadeca-9,12-dienoate
• 别名: rac-甘油-d5-2-亚油酸酯-3-油酸酯-1-棕榈酸酯; rac-Glyceryl-d5-2-linoleate-3-oleate-1-palmitate

登记号

• PubChem SID: 162230611
• PubChem CID: 71309746

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 19.616657
• LogD (pH = 7.4): 19.616657
• Log P: 19.616657
• 摩尔折射率: 263.0441 cm^3
• 极化性: 103.651505 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 51
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+5

安全信息

• 德国WGK号: nwg
• 保存温度: -20°C

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 98 atom % D
• 运输包装: dry ice
• Mol. Weight: mol wt 862.31 by atom % calculation
• Empirical Formula (Hill Notation): C55D5H95O6

详细说明

Sigma Aldrich - 730068

包装
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.