[(2R)-2,3-bis(octadec-9-enoyloxy)propoxy][2-(pyrene-1-sulfonamido)ethoxy]phosphinic acid

• ChemBase编号: 153593
• 分子式: C57H86NO10PS
• 平均质量: 1008.332201
• 单一同位素质量: 1007.57100559
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNS(=O)(=O)c1ccc2ccc3cccc4c3c2c1cc4)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCCNS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)O
• InChI: InChI=1S/C57H86NO10PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-54(59)65-46-51(68-55(60)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-67-69(61,62)66-45-44-58-70(63,64)53-43-41-50-39-38-48-34-33-35-49-40-42-52(53)57(50)56(48)49/h17-20,33-35,38-43,51,58H,3-16,21-32,36-37,44-47H2,1-2H3,(H,61,62)/t51-/m1/s1
• InChIKey: VQMRCQVKHOAKOB-NLXJDERGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-2,3-bis(octadec-9-enoyloxy)propoxy][2-(pyrene-1-sulfonamido)ethoxy]phosphinic acid
• IUPAC传统名: (2R)-2,3-bis(octadec-9-enoyloxy)propoxy(2-(pyrene-1-sulfonamido)ethoxy)phosphinic acid
• 别名: L-β,γ-Dioleoyl-α-cephaline, pyrene-labeled; N-(1-Pyrenesulfonyl)-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine; Phosphatidylethanolamine 18:1, pyrene-labeled; 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, pyrene-labeled; 18:1 Pyrene PE; Pyrene oleoyl phosphatidylethanolamine; 1,2-Dioleoyl-sn-glycero-3-phospho-[N-(1-pyrenesulfonyl)ethanolamine]

登记号

• MDL号: MFCD02259237
• PubChem SID: 162247732; 24886438
• PubChem CID: 16218453

理论计算性质

• Acid pKa: 1.9034181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 13.9029045
• LogD (pH = 7.4): 13.876668
• Log P: 16.254028
• 摩尔折射率: 285.4995 cm^3
• 极化性: 116.35483 Å^3
• 极化表面积: 154.53 Å^2
• 可自由旋转的化学键: 43
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 323 nm; λem 378 nm in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (TLC)
• 适用性: suitable for fluorescence
• 运输包装: dry ice
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C57H86NNaO10PS; C57H86NO10PS

详细说明

Sigma Aldrich - P4615

Application
Fluorescent phospholipid probe useful in studies of bilayer mobilities.