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129423-53-6 molecular structure
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(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 and InChIs

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

Cite this record

CBID:130890 http://www.chembase.cn/molecule-130890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
129423-53-6
MDL Number
MFCD00082576
PubChem SID
24888240
162225168
24899463
PubChem CID
4349546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4349546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 15  H Donor
LogD (pH = 5.5) 6.274365  LogD (pH = 7.4) 6.2743654 
Log P 6.2743654  Molar Refractivity 279.9161 cm3
Polarizability 113.30368 Å3 Polar Surface Area 289.31 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Fluorescence
λex 389 nm; λem 580 nm in 0.1 M phosphate pH 7.0 (esterase) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (HPCE) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C56H58N2O23 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 84606 external link
Application
suitable for the detection of Na+
Other Notes
Cell permeant deriv. of fluorescent indicator for intracellular sodium1,2,3
Sigma Aldrich - S1148 external link
Application
Cell permeant sodium selective fluorescent indicator

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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