12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-methoxy-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: 194681
• Molecular Formular: C35H37NO5
• Molecular Mass: 551.67198
• Monoisotopic Mass: 551.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C35H37NO5/c1-6-38-28-15-14-23(19-30(28)39-7-2)33-27-21-29(37-5)24-12-10-11-13-25(24)34(27)36-17-16-22-18-31(40-8-3)32(41-9-4)20-26(22)35(33)36/h10-15,18-21H,6-9,16-17H2,1-5H3
• InChIKey: KYFAZVQWWHPBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-methoxy-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)-16,17-diethoxy-9-methoxy-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: 164250591
• PubChem CID: 1748351

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.1783767
• LogD (pH = 7.4): 7.1783767
• Log P: 7.1783767
• Molar Refractivity: 163.2613 cm^3
• Polarizability: 67.86042 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds