hexyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate

• ChemBase ID: 127985
• Molecular Formular: C32H31N3O5
• Molecular Mass: 537.60564
• Monoisotopic Mass: 537.22637111
• SMILES: CCCCCCOC(=O)C1(CC2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c34)C1(O2)C)CNC5=O)O
• Canonical SMILES: CCCCCCOC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
• InChI: InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)
• InChIKey: ZHEHVZXPFVXKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^1^5,^1^8.0^2,^6.0^7,^2^7.0^8,^1^3.0^1^9,^2^6.0^2^0,^2^5]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
• IUPAC Traditional name: hexyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^1^5,^1^8.0^2,^6.0^7,^2^7.0^8,^1^3.0^1^9,^2^6.0^2^0,^2^5]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
• Synonyms: KT 5720; KT5720

Database IDs

• CAS Number: 108068-98-0
• PubChem SID: 162222301
• PubChem CID: 3844
• Wikipedia Title: KT5720

CALCULATED PROPERTIES

• Acid pKa: 10.7129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.6962414
• LogD (pH = 7.4): 5.696033
• Log P: 5.696244
• Molar Refractivity: 149.1954 cm^3
• Polarizability: 62.452038 Å^3
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false