2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

• ChemBase ID: 128647
• Molecular Formular: C40H64O12
• Molecular Mass: 736.92896
• Monoisotopic Mass: 736.43977749
• SMILES: CC1CC2CCC(O2)C(C(=O)OC(CC2CCC(O2)C(C(=O)OC(CC2CCC(O2)C(C(=O)OC(CC2CCC(O2)C(C(=O)O1)C)C)C)C)C)C)C
• Canonical SMILES: CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(CC2OC(C(C(=O)OC(CC3OC(C(C(=O)O1)C)CC3)C)C)CC2)C
• InChI: InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3
• InChIKey: RMIXHJPMNBXMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^7,^1^0.1^1^6,^1^9.1^2^5,^2^8]tetracontane-3,12,21,30-tetrone
• IUPAC Traditional name: nonactin
• Synonyms: Ammonium ionophore; Nonactin

Database IDs

• CAS Number: 6833-84-7
• PubChem SID: 162222954
• PubChem CID: 574211; 72519
• CHEMBL: 415914
• Wikipedia Title: Nonactin

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.435069
• LogD (pH = 7.4): 5.435069
• Log P: 5.435069
• Molar Refractivity: 189.3468 cm^3
• Polarizability: 76.69556 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146°C