12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(propan-2-yloxy)-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: 194906
• Molecular Formular: C37H41NO5
• Molecular Mass: 579.72514
• Monoisotopic Mass: 579.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OC(C)C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC(C)C)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C37H41NO5/c1-7-39-30-16-15-25(20-32(30)40-8-2)35-29-22-31(43-23(5)6)26-13-11-12-14-27(26)36(29)38-18-17-24-19-33(41-9-3)34(42-10-4)21-28(24)37(35)38/h11-16,19-23H,7-10,17-18H2,1-6H3
• InChIKey: PYVXOCVEZSVLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(propan-2-yloxy)-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-isopropoxy-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: 164250816
• PubChem CID: 1798426

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.9517593
• LogD (pH = 7.4): 7.9517593
• Log P: 7.9517593
• Molar Refractivity: 172.4287 cm^3
• Polarizability: 71.554306 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