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

• ChemBase ID: 170653
• Molecular Formular: C34H47NO7
• Molecular Mass: 581.73948
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-hydroxy-2-[4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenoxy]ethyl}-2-(hydroxymethyl)phenol
• IUPAC Traditional name: 4-{1-hydroxy-2-[4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenoxy]ethyl}-2-(hydroxymethyl)phenol
• Synonyms: 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

Database IDs

• PubChem SID: 164226563
• PubChem CID: 59827438

CALCULATED PROPERTIES

• Acid pKa: 10.069391
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.1307129
• LogD (pH = 7.4): 2.1172588
• Log P: 3.8005946
• Molar Refractivity: 166.2446 cm^3
• Polarizability: 64.85909 Å^3
• Polar Surface Area: 131.64 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

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).