10-(3,4-dihydroxyphenyl)-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: 228188
• Molecular Formular: C21H17N3O6
• Molecular Mass: 407.37618
• Monoisotopic Mass: 407.11173528
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(cc2)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1cc(ccc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C21H17N3O6/c1-8(2)24-20-15(21(29)23-24)14(9-3-5-11(25)13(27)7-9)19-16(22-20)10-4-6-12(26)17(28)18(10)30-19/h3-8,25-28H,1-2H3,(H,23,29)
• InChIKey: HWWQHAXBIVFEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dihydroxyphenyl)-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-dihydroxyphenyl)-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: 164284098
• PubChem CID: 71755304

CALCULATED PROPERTIES

• Acid pKa: 7.114353
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 3.1353736
• LogD (pH = 7.4): 2.678594
• Log P: 3.1467433
• Molar Refractivity: 117.7449 cm^3
• Polarizability: 43.468662 Å^3
• Polar Surface Area: 139.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds