5,6-dihydroxy-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: 227589
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c12c(c(=O)[nH]n1C(C)C)c(c1c(n2)c2c(o1)c(c(cc2)O)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O)C
• InChI: InChI=1S/C19H21N3O4/c1-8(2)7-11-13-18(22(9(3)4)21-19(13)25)20-14-10-5-6-12(23)15(24)17(10)26-16(11)14/h5-6,8-9,23-24H,7H2,1-4H3,(H,21,25)
• InChIKey: OMOBBCNGEHTXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-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: 5,6-dihydroxy-14-isopropyl-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: 164283499
• PubChem CID: 71754716

CALCULATED PROPERTIES

• Acid pKa: 7.139802
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7849183
• LogD (pH = 7.4): 3.3501213
• Log P: 3.7962265
• Molar Refractivity: 107.4387 cm^3
• Polarizability: 38.59389 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