2-{[5,11,17,23-tetra-tert-butyl-27-(carboxymethoxy)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl]oxy}acetic acid

• ChemBase ID: 295537
• Molecular Formular: C50H64O8
• Molecular Mass: 793.03836
• Monoisotopic Mass: 792.46011901
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc(c1OCC(=O)O)Cc1cc(cc(c1OC)Cc1cc(cc(c1OCC(=O)O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC
• Canonical SMILES: COc1c2cc(cc1Cc1cc(cc(c1OCC(=O)O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)OCC(=O)O)cc(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C50H64O8/c1-47(2,3)37-19-29-15-33-23-39(49(7,8)9)25-35(45(33)57-27-41(51)52)17-31-21-38(48(4,5)6)22-32(44(31)56-14)18-36-26-40(50(10,11)12)24-34(46(36)58-28-42(53)54)16-30(20-37)43(29)55-13/h19-26H,15-18,27-28H2,1-14H3,(H,51,52)(H,53,54)
• InChIKey: GRSQCGICFHAMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5,11,17,23-tetra-tert-butyl-27-(carboxymethoxy)-26,28-dimethoxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl]oxy}acetic acid
• IUPAC Traditional name: {[5,11,17,23-tetra-tert-butyl-27-(carboxymethoxy)-26,28-dimethoxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl]oxy}acetic acid
• Synonyms: O(1),O(3)-Bis(carboxymethyl)-O(2),O(4)-dimethyl-p-tert-butylcalix[4]arene; O(1),O(3)-双(羧基甲基)-O(2),O(4)-二甲基对叔丁基杯芳烃

Database IDs

• CAS Number: 136157-98-7
• MDL Number: MFCD00798565
• PubChem SID: 180681068
• PubChem CID: 15243456

CALCULATED PROPERTIES

• Acid pKa: 3.194923
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 8.881573
• LogD (pH = 7.4): 6.119513
• Log P: 12.872683
• Molar Refractivity: 231.6344 cm^3
• Polarizability: 89.35686 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250-252°C

Safety Information

• TSCA Listed: 否