10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 227956
• Molecular Formular: C22H19N3O7
• Molecular Mass: 437.40216
• Monoisotopic Mass: 437.12229996
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C22H19N3O7/c1-8(2)25-21-15(22(30)24-25)14(9-6-12(27)17(28)13(7-9)31-3)20-16(23-21)10-4-5-11(26)18(29)19(10)32-20/h4-8,26-29H,1-3H3,(H,24,30)
• InChIKey: YZWNQEVBNRWASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-14-isopropyl-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: 164283866
• PubChem CID: 71755076

CALCULATED PROPERTIES

• Acid pKa: 7.1178617
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 2.9779603
• LogD (pH = 7.4): 2.5274632
• Log P: 2.989072
• Molar Refractivity: 124.2081 cm^3
• Polarizability: 45.99555 Å^3
• Polar Surface Area: 148.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds