12-(3,4-diethoxyphenyl)-9,16,17-triethoxy-1-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,9,12,14(19),15,17-nonaene

• ChemBase ID: 194854
• Molecular Formular: C36H39NO5
• Molecular Mass: 565.69856
• Monoisotopic Mass: 565.28282335
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OCC)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C36H39NO5/c1-6-38-29-16-15-24(20-31(29)40-8-3)34-28-22-30(39-7-2)25-13-11-12-14-26(25)35(28)37-18-17-23-19-32(41-9-4)33(42-10-5)21-27(23)36(34)37/h11-16,19-22H,6-10,17-18H2,1-5H3
• InChIKey: FIDXIFDNUCIGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-9,16,17-triethoxy-1-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^4,^1^9]henicosa-2(11),3,5,7,9,12,14(19),15,17-nonaene
• IUPAC Traditional name: 12-(3,4-diethoxyphenyl)-9,16,17-triethoxy-1-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^4,^1^9]henicosa-2(11),3,5,7,9,12,14(19),15,17-nonaene

Database IDs

• PubChem SID: 164250764
• PubChem CID: 1798366

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.5351844
• LogD (pH = 7.4): 7.5351844
• Log P: 7.5351844
• Molar Refractivity: 168.0099 cm^3
• Polarizability: 69.70737 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds