2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 217282
• Molecular Formular: C27H25N3O6
• Molecular Mass: 487.5039
• Monoisotopic Mass: 487.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC1OCCC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C27H25N3O6/c1-33-21-8-6-18-23(26(21)34-2)27(32)30-20-7-5-15(12-19(20)17-9-10-28-24(18)25(17)30)36-14-22(31)29-13-16-4-3-11-35-16/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,29,31)
• InChIKey: UXNCUSKWVJTHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164273192
• PubChem CID: 16407366

CALCULATED PROPERTIES

• Acid pKa: 14.8768835
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9442554
• LogD (pH = 7.4): 1.9472799
• Log P: 1.9473187
• Molar Refractivity: 130.4101 cm^3
• Polarizability: 54.025345 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds