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)propanoate

• ChemBase ID: 217150
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C24H20N2O6/c1-12(24(28)31-4)32-13-5-7-17-16(11-13)14-9-10-25-20-15-6-8-18(29-2)22(30-3)19(15)23(27)26(17)21(14)20/h5-12H,1-4H3
• InChIKey: NPVAXRKQRKGLEE-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)propanoate
• 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)propanoate

Database IDs

• PubChem SID: 164273060
• PubChem CID: 16407266

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8236234
• LogD (pH = 7.4): 2.8266163
• Log P: 2.8266544
• Molar Refractivity: 114.6995 cm^3
• Polarizability: 48.097027 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