ethyl 2-{[38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-yl]oxy}acetate

• ChemBase ID: 158308
• Molecular Formular: C66H72O18
• Molecular Mass: 1153.26708
• Monoisotopic Mass: 1152.47186546
• SMILES: CCOC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)C2
• Canonical SMILES: CCOC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)OCC(=O)OCC)ccc3)OCC(=O)OCC)ccc1)OCC(=O)OCC
• InChI: InChI=1S/C66H72O18/c1-7-73-55(67)37-79-61-43-19-13-20-44(61)32-46-22-15-24-48(63(46)81-39-57(69)75-9-3)34-50-26-17-28-52(65(50)83-41-59(71)77-11-5)36-54-30-18-29-53(66(54)84-42-60(72)78-12-6)35-51-27-16-25-49(64(51)82-40-58(70)76-10-4)33-47-23-14-21-45(31-43)62(47)80-38-56(68)74-8-2/h13-30H,7-12,31-42H2,1-6H3
• InChIKey: LSVIETSWDFUREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)heptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[38,39,40,41,42-pentakis(2-ethoxy-2-oxoethoxy)heptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaen-37-yl]oxy}acetate
• Synonyms: Calix[6]arene-hexaacetic acid hexaethylester; Cesium ionophore I; Amine ionophore I; 杯[6]芳烃-六乙酸六乙酯; 铯离子载体 I; 胺离子载体 I

Database IDs

• CAS Number: 97600-45-8
• MDL Number: MFCD00214147
• Beilstein Number: 5231462
• PubChem SID: 24852612; 24845938; 162252444
• PubChem CID: 4105905

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 11.488849
• LogD (pH = 7.4): 11.488849
• Log P: 11.488849
• Molar Refractivity: 310.8162 cm^3
• Polarizability: 121.055595 Å^3
• Polar Surface Area: 213.18 Å^2
• Rotatable Bonds: 30
• 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

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C66H72O18

DETAILS

Sigma Aldrich - 21007

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Cs-ionophore used in PVC membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - 06571

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore used in polymeric membrane electrodes selective for primary amines1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH