2-{[(32-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl)carbamoyl]methoxy}acetic acid

• ChemBase编号: 139254
• 分子式: C41H62N2O16
• 平均质量: 838.93478
• 单一同位素质量: 838.40993391
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)O
• Canonical SMILES: O=C(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2c2c1cccc2)COCC(=O)O
• InChI: InChI=1S/C41H62N2O16/c44-39(32-58-33-40(45)46)42-9-11-48-13-15-50-17-19-52-21-23-54-25-27-56-29-30-57-28-26-55-24-22-53-20-18-51-16-14-49-12-10-43-41(47)59-31-38-36-7-3-1-5-34(36)35-6-2-4-8-37(35)38/h1-8,38H,9-33H2,(H,42,44)(H,43,47)(H,45,46)
• InChIKey: JSAYWOQJIACKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(32-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl)carbamoyl]methoxy}acetic acid
• IUPAC传统名: {[(32-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl)carbamoyl]methoxy}acetic acid
• 别名: Fmoc-PEG-酸（聚合度为 10）; O-[2-(Fmoc-氨基)-乙基]-O′-[2-(二羟乙酰基-氨基)乙基]九乙二醇; Fmoc-PEG-acid (n=10); O-[2-(Fmoc-amino)-ethyl]-O′-[2-(diglycolyl-amino)ethyl]nonaethylene glycol

登记号

• PubChem SID: 162233502
• PubChem CID: 71310226

理论计算性质

• Acid pKa: 3.5111923
• 质子受体: 15
• 质子供体: 3
• LogD (pH = 5.5): -1.1263728
• LogD (pH = 7.4): -2.5174737
• Log P: 0.85453904
• 摩尔折射率: 214.3652 cm^3
• 极化性: 85.34238 Å^3
• 极化表面积: 206.26 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): C41H62N2O16