chempirical

Sodium ionophore X

C60H80O12CAS 97600-39-0993.29 g/mol

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Properties

Molecular formula
C60H80O12
Molar mass
993.29 g/mol
Exact mass
992.5650 Da
Melting point
154–155 °C
logP
11.32Crippen estimate
Polar surface area
142.1 Ų
H-bond donors / acceptors
0 / 12
Rotatable bonds
16

Identifiers

CAS number
97600-39-0
SMILES
CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)C2
InChIKey
HZHADWCIBZZJNV-UHFFFAOYSA-N
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

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Names and synonyms

9 names
  • Acetic acid, 2,2′,2′′,2′′′-[[5,11,17,23-tetrakis(1,1-dimethylethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrayl]tetrakis(oxy)]tetrakis-, tetraethyl ester
  • Pentacyclo[19.3.1.13,7.19,13.115,19]octacosane, acetic acid deriv.
  • 4-tert-Butyl calix[4]arene-O,O′,O′′,O′′′-tetraacetic acid tetraethyl ester
  • 5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)calix[4]arene
  • 4-tert-Butylcalix[4]arenetetra-O-acetic acid tetraethyl ester
  • tert-Butyl calix[4]arenetetraacetic acid tetraethyl ester
  • CALX-B 4EA
  • Tetrakis[(4-tert-butyl-2-methylenephenoxy)ethyl acetate]
  • 4-tert-Butylcalix[4]arenetetraacetic acid tetraethyl ester

Work with Sodium ionophore X

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-846 % similar Ethyl 2-phenoxyacetate2555-49-945 % similar Ethyl 4-(1,1-dimethylethyl)benzoate5406-57-544 % similar Ethyl 2-(2-methylphenoxy)acetate93917-68-142 % similar Ethyl 2,4-dichlorophenoxyacetate533-23-341 % similar Ethyl iodoacetate623-48-340 % similar Ethyl ethoxyacetate817-95-840 % similar Ethyl 2-methoxyacetate3938-96-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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