9H-fluoren-9-ylmethyl N-{23-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21-heptaoxatricosan-1-yl}carbamate

• ChemBase编号: 139253
• 分子式: C35H50N2O13
• 平均质量: 706.7771
• 单一同位素质量: 706.33128967
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN(C(=O)CO)C(=O)CO
• Canonical SMILES: OCC(=O)N(C(=O)CO)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H50N2O13/c38-25-33(40)37(34(41)26-39)10-12-44-14-16-46-18-20-48-22-24-49-23-21-47-19-17-45-15-13-43-11-9-36-35(42)50-27-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-8,32,38-39H,9-27H2,(H,36,42)
• InChIKey: PLXCBTOSERLZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl N-{23-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21-heptaoxatricosan-1-yl}carbamate
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-{23-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21-heptaoxatricosan-1-yl}carbamate
• 别名: Fmoc-PEG-酸（聚合度为 7）; O-[2-(Fmoc-氨基)-乙基]-O′-[2-(二羟乙酰基-氨基)乙基]六甘醇; O-[2-(Fmoc-amino)-ethyl]-O′-[2-(diglycolyl-amino)ethyl]hexaethylene glycol; Fmoc-PEG-acid (n=7)

登记号

• MDL号: MFCD03453250
• PubChem SID: 24887495; 162233501
• PubChem CID: 71310225

理论计算性质

• Acid pKa: 13.258864
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 0.045715984
• LogD (pH = 7.4): 0.04571539
• Log P: 0.04571599
• 摩尔折射率: 181.667 cm^3
• 极化性: 72.27333 Å^3
• 极化表面积: 180.78 Å^2
• 可自由旋转的化学键: 29
• 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): C35H50N2O13