ethyl 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)acetate

• ChemBase ID: 216809
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OCC)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C24H20N2O6/c1-4-31-19(27)12-32-13-5-7-17-16(11-13)14-9-10-25-21-15-6-8-18(29-2)23(30-3)20(15)24(28)26(17)22(14)21/h5-11H,4,12H2,1-3H3
• InChIKey: AJKSIXZCFVECJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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)acetate
• IUPAC Traditional name: ethyl 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)acetate

Database IDs

• PubChem SID: 164272719
• PubChem CID: 16407006

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6116445
• LogD (pH = 7.4): 2.6146595
• Log P: 2.6146982
• Molar Refractivity: 114.9542 cm^3
• Polarizability: 48.097134 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds