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)propanoate

• ChemBase ID: 217266
• Molecular Formular: C25H22N2O6
• Molecular Mass: 446.45198
• Monoisotopic Mass: 446.14778643
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)OCC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C25H22N2O6/c1-5-32-25(29)13(2)33-14-6-8-18-17(12-14)15-10-11-26-21-16-7-9-19(30-3)23(31-4)20(16)24(28)27(18)22(15)21/h6-13H,5H2,1-4H3
• InChIKey: ZOYNMYHTGNMNFN-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)propanoate
• 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)propanoate

Database IDs

• PubChem SID: 164273176
• PubChem CID: 16407353

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1804314
• LogD (pH = 7.4): 3.1834242
• Log P: 3.1834624
• Molar Refractivity: 119.4481 cm^3
• Polarizability: 49.941227 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