5-hydroxy-6-methyl-10-(2-methylpropyl)-14-(propan-2-yl)-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: 228230
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c12c(c(=O)[nH]n1C(C)C)c(c1c(n2)c2c(o1)c(c(cc2)O)C)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3C)O)C
• InChI: InChI=1S/C20H23N3O3/c1-9(2)8-13-15-19(23(10(3)4)22-20(15)25)21-16-12-6-7-14(24)11(5)17(12)26-18(13)16/h6-7,9-10,24H,8H2,1-5H3,(H,22,25)
• InChIKey: BIWXLNARUSGGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-methyl-10-(2-methylpropyl)-14-(propan-2-yl)-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: 5-hydroxy-14-isopropyl-6-methyl-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: 164284140
• PubChem CID: 71755345

CALCULATED PROPERTIES

• Acid pKa: 8.826778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.611984
• LogD (pH = 7.4): 4.598139
• Log P: 4.613213
• Molar Refractivity: 110.499 cm^3
• Polarizability: 39.75361 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds