14-cyclohexyl-5,6-dihydroxy-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 227721
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c12c(c(=O)[nH]n1C1CCCCC1)c(c1c(n2)c2c(o1)c(c(cc2)O)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C22H25N3O4/c1-11(2)10-14-16-21(25(24-22(16)28)12-6-4-3-5-7-12)23-17-13-8-9-15(26)18(27)20(13)29-19(14)17/h8-9,11-12,26-27H,3-7,10H2,1-2H3,(H,24,28)
• InChIKey: PVELVMJPGMZDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5,6-dihydroxy-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 14-cyclohexyl-5,6-dihydroxy-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283631
• PubChem CID: 71754843

CALCULATED PROPERTIES

• Acid pKa: 7.140911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8108473
• LogD (pH = 7.4): 4.3770027
• Log P: 4.822114
• Molar Refractivity: 119.2855 cm^3
• Polarizability: 43.389843 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds