4-{1-hydroxy-2-[4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenoxy]ethyl}-2-(hydroxymethyl)phenol

• ChemBase编号: 170653
• 分子式: C34H47NO7
• 平均质量: 581.73948
• 单一同位素质量: 581.33525285
• SMILES: c1c(c(ccc1C(CNCCCCCCOCCCCc1ccccc1)O)OCC(O)c1ccc(c(c1)CO)O)CO
• Canonical SMILES: OCc1cc(ccc1OCC(c1ccc(c(c1)CO)O)O)C(CNCCCCCCOCCCCc1ccccc1)O
• InChI: InChI=1S/C34H47NO7/c36-23-29-20-28(13-15-31(29)38)33(40)25-42-34-16-14-27(21-30(34)24-37)32(39)22-35-17-7-1-2-8-18-41-19-9-6-12-26-10-4-3-5-11-26/h3-5,10-11,13-16,20-21,32-33,35-40H,1-2,6-9,12,17-19,22-25H2
• InChIKey: ZHRQOSRFSAZSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenoxy]ethyl}-2-(hydroxymethyl)phenol
• IUPAC传统名: 4-{1-hydroxy-2-[4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenoxy]ethyl}-2-(hydroxymethyl)phenol
• 别名: 1-[4-[2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethoxy]-3-(hydroxymethyl)phenyl]-2-[[6-(3-phenylbutoxy)hexyl]amino]ethanol; Salmeterol EP Impurity D; 4-O-[2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl] Salmeterol

登记号

• PubChem SID: 164226563
• PubChem CID: 59827438

理论计算性质

• Acid pKa: 10.069391
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 1.1307129
• LogD (pH = 7.4): 2.1172588
• Log P: 3.8005946
• 摩尔折射率: 166.2446 cm^3
• 极化性: 64.85909 Å^3
• 极化表面积: 131.64 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H943080

4-O-[2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl] Salmeterol is an impurity of the β2-Adrenergic agonist Salmeterol (S090100).