14-cycloheptyl-5-hydroxy-10-(2,4,5-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: 226661
• Molecular Formular: C28H29N3O6
• Molecular Mass: 503.54636
• Monoisotopic Mass: 503.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2c(cc(c(c2)OC)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(OC)c(cc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O)OC
• InChI: InChI=1S/C28H29N3O6/c1-34-19-14-22(36-3)21(35-2)13-18(19)23-24-27(31(30-28(24)33)15-8-6-4-5-7-9-15)29-25-17-11-10-16(32)12-20(17)37-26(23)25/h10-15,32H,4-9H2,1-3H3,(H,30,33)
• InChIKey: ZIQMKJBLCGFPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-5-hydroxy-10-(2,4,5-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-cycloheptyl-5-hydroxy-10-(2,4,5-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: 164282571
• PubChem CID: 71753819

CALCULATED PROPERTIES

• Acid pKa: 9.009085
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.0545864
• LogD (pH = 7.4): 5.0443983
• Log P: 5.0548816
• Molar Refractivity: 147.6396 cm^3
• Polarizability: 55.850212 Å^3
• Polar Surface Area: 106.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds