tert-butyl N-{35-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl}carbamate

• ChemBase编号: 152418
• 分子式: C33H64N2O17
• 平均质量: 760.86446
• 单一同位素质量: 760.4204986
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C(=O)CO)C(=O)CO
• Canonical SMILES: OCC(=O)N(C(=O)CO)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H64N2O17/c1-33(2,3)52-32(40)34-4-6-41-8-10-43-12-14-45-16-18-47-20-22-49-24-26-51-27-25-50-23-21-48-19-17-46-15-13-44-11-9-42-7-5-35(30(38)28-36)31(39)29-37/h36-37H,4-29H2,1-3H3,(H,34,40)
• InChIKey: FTVQYNSXSAAXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{35-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl}carbamate
• IUPAC传统名: tert-butyl N-{35-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl}carbamate
• 别名: Boc-PEG-酸（聚合度为 11）; O-[2-(Boc-氨基)-乙基]-O′-[2-(二羟乙酰基-氨基)乙基]十甘醇; Boc-PEG-acid (n=11); O-[2-(Boc-amino)-ethyl]-O′-[2-(diglycolyl-amino)ethyl]decaethylene glycol

登记号

• MDL号: MFCD03453251
• PubChem SID: 24887509; 162246563
• PubChem CID: 71311554

理论计算性质

• Acid pKa: 13.255223
• 质子受体: 16
• 质子供体: 3
• LogD (pH = 5.5): -2.274117
• LogD (pH = 7.4): -2.2741177
• Log P: -2.274117
• 摩尔折射率: 186.6342 cm^3
• 极化性: 73.93887 Å^3
• 极化表面积: 217.7 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (oligomer purity)
• Empirical Formula (Hill Notation): C33H64N2O17

详细说明

Sigma Aldrich - 79898

包装
500 mg in poly bottle