12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-propoxy-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: 194811
• Molecular Formular: C37H41NO5
• Molecular Mass: 579.72514
• Monoisotopic Mass: 579.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCOc1cc2c(c3ccc(c(c3)OCC)OCC)c3n(c2c2c1cccc2)CCc1c3cc(OCC)c(c1)OCC
• InChI: InChI=1S/C37H41NO5/c1-6-19-43-31-23-29-35(25-15-16-30(39-7-2)32(21-25)40-8-3)37-28-22-34(42-10-5)33(41-9-4)20-24(28)17-18-38(37)36(29)27-14-12-11-13-26(27)31/h11-16,20-23H,6-10,17-19H2,1-5H3
• InChIKey: VKTPIJXXNPDTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-propoxy-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-propoxy-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: 164250721
• PubChem CID: 1798290

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.057707
• LogD (pH = 7.4): 8.057707
• Log P: 8.057707
• Molar Refractivity: 172.5339 cm^3
• Polarizability: 71.5544 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds