14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 227967
• Molecular Formular: C26H25N3O7
• Molecular Mass: 491.4926
• Monoisotopic Mass: 491.16925016
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCC1
• InChI: InChI=1S/C26H25N3O7/c1-35-17-11-12(10-16(31)21(17)32)18-19-25(29(28-26(19)34)13-6-4-2-3-5-7-13)27-20-14-8-9-15(30)22(33)23(14)36-24(18)20/h8-11,13,30-33H,2-7H2,1H3,(H,28,34)
• InChIKey: YXFLXJJMJPCIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 164283877
• PubChem CID: 71755087

CALCULATED PROPERTIES

• Acid pKa: 7.1178675
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.4484262
• LogD (pH = 7.4): 3.9979234
• Log P: 4.4595284
• Molar Refractivity: 140.6559 cm^3
• Polarizability: 52.62908 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