methyl 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: 217314
• Molecular Formular: C23H18N2O6
• Molecular Mass: 418.39882
• Monoisotopic Mass: 418.11648631
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C23H18N2O6/c1-28-17-7-5-14-19(22(17)30-3)23(27)25-16-6-4-12(31-11-18(26)29-2)10-15(16)13-8-9-24-20(14)21(13)25/h4-10H,11H2,1-3H3
• InChIKey: CDRAFANCTANWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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: methyl 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: 164273224
• PubChem CID: 16407383

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2548366
• LogD (pH = 7.4): 2.2578516
• Log P: 2.2578902
• Molar Refractivity: 110.2056 cm^3
• Polarizability: 46.25314 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds