14-cyclopentyl-5,6-dihydroxy-10-(3,4,5-trimethoxyphenyl)-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: 227934
• Molecular Formular: C26H25N3O7
• Molecular Mass: 491.4926
• Monoisotopic Mass: 491.16925016
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2c2cc(c(c(c2)OC)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O7/c1-33-16-10-12(11-17(34-2)23(16)35-3)18-19-25(29(28-26(19)32)13-6-4-5-7-13)27-20-14-8-9-15(30)21(31)22(14)36-24(18)20/h8-11,13,30-31H,4-7H2,1-3H3,(H,28,32)
• InChIKey: SSFBJOCLVQWOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclopentyl-5,6-dihydroxy-10-(3,4,5-trimethoxyphenyl)-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-cyclopentyl-5,6-dihydroxy-10-(3,4,5-trimethoxyphenyl)-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: 164283844
• PubChem CID: 71755054

CALCULATED PROPERTIES

• Acid pKa: 7.1215177
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.851176
• LogD (pH = 7.4): 3.4074066
• Log P: 3.862179
• Molar Refractivity: 140.4185 cm^3
• Polarizability: 52.77228 Å^3
• Polar Surface Area: 126.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds