methyl 4-[5,6-dihydroxy-12-oxo-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-10-yl]benzoate

• ChemBase ID: 228099
• Molecular Formular: C23H19N3O6
• Molecular Mass: 433.41346
• Monoisotopic Mass: 433.12738534
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(C(=O)OC)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C23H19N3O6/c1-10(2)26-21-16(22(29)25-26)15(11-4-6-12(7-5-11)23(30)31-3)20-17(24-21)13-8-9-14(27)18(28)19(13)32-20/h4-10,27-28H,1-3H3,(H,25,29)
• InChIKey: JLOWQLNHSPPFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5,6-dihydroxy-12-oxo-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-10-yl]benzoate
• IUPAC Traditional name: methyl 4-{5,6-dihydroxy-14-isopropyl-12-oxo-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-10-yl}benzoate

Database IDs

• PubChem SID: 164284009
• PubChem CID: 71755216

CALCULATED PROPERTIES

• Acid pKa: 7.1216335
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7465465
• LogD (pH = 7.4): 3.3026602
• Log P: 3.757351
• Molar Refractivity: 125.8084 cm^3
• Polarizability: 46.681377 Å^3
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds