ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[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

• ChemBase ID: 295554
• Molecular Formular: C52H68O8
• Molecular Mass: 821.09152
• Monoisotopic Mass: 820.49141914
• SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)O)cc(c1)C(C)(C)C)OCC(=O)OCC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C52H68O8/c1-15-57-43(53)29-59-47-35-17-31-21-39(49(3,4)5)23-33(45(31)55)19-37-27-42(52(12,13)14)28-38(48(37)60-30-44(54)58-16-2)20-34-24-40(50(6,7)8)22-32(46(34)56)18-36(47)26-41(25-35)51(9,10)11/h21-28,55-56H,15-20,29-30H2,1-14H3
• InChIKey: RCVLXPWJVXHCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
• Synonyms: O(1),O(3)-Bis(carbethoxymethyl)-p-tert-butylcalix[4]arene; O(1),O(3)-Bis(ethoxycarbonylmethyl)-p-tert-butylcalix[4]arene; O(1),O(3)-双(乙酸基甲基)对叔丁基杯芳烃

Database IDs

• CAS Number: 97600-49-2
• MDL Number: MFCD00798575
• PubChem SID: 180681085
• PubChem CID: 10887342

CALCULATED PROPERTIES

• Acid pKa: 10.027464
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 13.586286
• LogD (pH = 7.4): 13.58528
• Log P: 13.586299
• Molar Refractivity: 241.7052 cm^3
• Polarizability: 93.41055 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• TSCA Listed: 否