89-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85-octacosaoxanonaoctacontanoic acid

• ChemBase ID: 141767
• Molecular Formular: C76H133NO32
• Molecular Mass: 1572.85672
• Monoisotopic Mass: 1571.8810711
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C76H133NO32/c78-75(79)11-14-82-16-18-84-20-22-86-24-26-88-28-30-90-32-34-92-36-38-94-40-42-96-44-46-98-48-50-100-52-54-102-56-58-104-60-62-106-64-66-108-68-67-107-65-63-105-61-59-103-57-55-101-53-51-99-49-47-97-45-43-95-41-39-93-37-35-91-33-31-89-29-27-87-25-23-85-21-19-83-17-15-81-13-6-5-12-77-76(80)109-69-74-72-9-3-1-7-70(72)71-8-2-4-10-73(71)74/h1-4,7-10,74H,5-6,11-69H2,(H,77,80)(H,78,79)
• InChIKey: WTZSFCYBPNRWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 89-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85-octacosaoxanonaoctacontanoic acid
• IUPAC Traditional name: 89-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85-octacosaoxanonaoctacontanoic acid
• Synonyms: Fmoc-amino PEG propionic acid (n = 27); O-(2-Carboxyethyl)-O′-[2-(Fmoc-amino)-ethyl]heptacosaethylene glycol; 芴甲氧羰基氨基 PEG 丙酸（聚合度为 27）; O-(2-羧基乙基)-O′-[2-(芴甲氧羰基氨基)-乙基]二十七乙二醇

Database IDs

• PubChem SID: 162236001
• PubChem CID: 71310694

CALCULATED PROPERTIES

• Acid pKa: 4.188047
• H Acceptors: 31
• H Donor: 2
• LogD (pH = 5.5): 0.64556926
• LogD (pH = 7.4): -1.0659802
• Log P: 1.9755738
• Molar Refractivity: 403.5106 cm^3
• Polarizability: 160.55707 Å^3
• Polar Surface Area: 334.07 Å^2
• Rotatable Bonds: 92
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (oligomer purity)
• Mol. Weight: average Mn 1,600
• Empirical Formula (Hill Notation): C74H129NO32

DETAILS

Sigma Aldrich - 689653

Packaging
100 mg in glass bottle