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

• ChemBase ID: 194834
• Molecular Formular: C36H37NO6
• Molecular Mass: 579.68208
• Monoisotopic Mass: 579.26208791
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OC(=O)C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC(=O)C)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C36H37NO6/c1-6-39-29-15-14-24(19-31(29)40-7-2)34-28-21-30(43-22(5)38)25-12-10-11-13-26(25)35(28)37-17-16-23-18-32(41-8-3)33(42-9-4)20-27(23)36(34)37/h10-15,18-21H,6-9,16-17H2,1-5H3
• InChIKey: KSJMWDUOGBUQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-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-nonaen-9-yl acetate
• IUPAC Traditional name: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-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-nonaen-9-yl acetate

Database IDs

• PubChem SID: 164250744
• PubChem CID: 1798322

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.943309
• LogD (pH = 7.4): 6.943309
• Log P: 6.943309
• Molar Refractivity: 167.9305 cm^3
• Polarizability: 69.71324 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds