(5-{[(acetyloxy)methoxy]carbonyl}-2-(6-{13-[2-(2,4-di{[(acetyloxy)methoxy]carbonyl}phenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzoyloxy)methyl acetate

• ChemBase ID: 130890
• Molecular Formular: C56H58N2O23
• Molecular Mass: 1127.05932
• Monoisotopic Mass: 1126.34303613
• SMILES: CC(=O)OCOC(=O)c1ccc(c(c1)C(=O)OCOC(=O)C)c1cc2cc(c(cc2o1)N1CCOCCN(CCOCCOCC1)c1cc2c(cc1OC)cc(o2)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)OC
• Canonical SMILES: COc1cc2cc(oc2cc1N1CCOCCN(CCOCCOCC1)c1cc2oc(cc2cc1OC)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C
• InChI: InChI=1S/C56H58N2O23/c1-33(59)72-29-76-53(63)37-7-9-41(43(21-37)55(65)78-31-74-35(3)61)49-23-39-25-51(67-5)45(27-47(39)80-49)57-11-15-69-16-12-58(14-18-71-20-19-70-17-13-57)46-28-48-40(26-52(46)68-6)24-50(81-48)42-10-8-38(54(64)77-30-73-34(2)60)22-44(42)56(66)79-32-75-36(4)62/h7-10,21-28H,11-20,29-32H2,1-6H3
• InChIKey: MWUYLQGOGOLRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(acetyloxy)methoxy]carbonyl}-2-(6-{13-[2-(2,4-di{[(acetyloxy)methoxy]carbonyl}phenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzoyloxy)methyl acetate
• IUPAC Traditional name: (5-{[(acetyloxy)methoxy]carbonyl}-2-(6-{13-[2-(2,4-di{[(acetyloxy)methoxy]carbonyl}phenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzoyloxy)methyl acetate
• Synonyms: Sodium indicator SBFI-AM; Sodium-binding benzofuran isophthalate-AM; SBFI-AM

Database IDs

• CAS Number: 129423-53-6
• MDL Number: MFCD00082576
• PubChem SID: 24888240; 162225168; 24899463
• PubChem CID: 4349546

CALCULATED PROPERTIES

• H Acceptors: 15
• H Donor: 0
• LogD (pH = 5.5): 6.274365
• LogD (pH = 7.4): 6.2743654
• Log P: 6.2743654
• Molar Refractivity: 279.9161 cm^3
• Polarizability: 113.30368 Å^3
• Polar Surface Area: 289.31 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 389 nm; λem 580 nm in 0.1 M phosphate pH 7.0 (esterase)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (HPCE)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C56H58N2O23

DETAILS

Sigma Aldrich - 84606

Application
suitable for the detection of Na+
Other Notes
Cell permeant deriv. of fluorescent indicator for intracellular sodium1,2,3

Sigma Aldrich - S1148

Application
Cell permeant sodium selective fluorescent indicator