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ethyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
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ChemBase ID:
148595
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Molecular Formular:
C60H80O12
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Molecular Mass:
993.27
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Monoisotopic Mass:
992.564978
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SMILES and InChIs
SMILES:
CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Canonical SMILES:
CCOC(=O)COc1c2Cc3cc(cc(c3OCC(=O)OCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCC(=O)OCC)c3OCC(=O)OCC)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3
InChIKey:
HZHADWCIBZZJNV-UHFFFAOYSA-N
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Cite this record
CBID:148595 http://www.chembase.cn/molecule-148595.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
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IUPAC Traditional name
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ethyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
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Synonyms
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4-tert-Butylcalix[4]arenetetraacetic acid tetraethyl ester
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4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester
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4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester
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Sodium ionophore X
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4-叔丁基杯[4]芳烃四乙酸四乙酯
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4-叔丁基杯[4]芳烃-四乙酸四乙酯
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4-叔丁基杯[4]芳烃-四乙酸四乙酯
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钠离子载体 X
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CAS Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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8
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H Donor
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0
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LogD (pH = 5.5)
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13.8394575
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LogD (pH = 7.4)
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13.8394575
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Log P
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13.8394575
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Molar Refractivity
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281.8744 cm3
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Polarizability
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109.812035 Å3
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Polar Surface Area
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142.12 Å2
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Rotatable Bonds
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24
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
420484
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Packaging 250 mg in glass bottle |
Sigma Aldrich -
71747
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General description Visit our Sensor Applications portal to learn more. Other Notes Ionophore employed in solid-state and polymeric membrane sodium-selective electrodes1,2 Legal Information Selectophore is a trademark of Sigma-Aldrich GmbH |
Sigma Aldrich -
19732
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Other Notes Substituted calixarene with interesting cation-binding properties1,2; Synthesis of an ester with fluorescent response to complexation3 |
PATENTS
PATENTS
PubChem Patent
Google Patent