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 ID: 139254
• Molecular Formular: C41H62N2O16
• Molecular Mass: 838.93478
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: {[(32-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl)carbamoyl]methoxy}acetic acid
• Synonyms: Fmoc-PEG-acid (n=10); O-[2-(Fmoc-amino)-ethyl]-O′-[2-(diglycolyl-amino)ethyl]nonaethylene glycol; 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

Database IDs

• PubChem SID: 162233502
• PubChem CID: 71310226

CALCULATED PROPERTIES

• Acid pKa: 3.5111923
• H Acceptors: 15
• H Donor: 3
• LogD (pH = 5.5): -1.1263728
• LogD (pH = 7.4): -2.5174737
• Log P: 0.85453904
• Molar Refractivity: 214.3652 cm^3
• Polarizability: 85.34238 Å^3
• Polar Surface Area: 206.26 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (oligomer purity)
• Empirical Formula (Hill Notation): C41H62N2O16