12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(2-methylpropoxy)-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: 194744
• Molecular Formular: C38H43NO5
• Molecular Mass: 593.75172
• Monoisotopic Mass: 593.31412348
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCC(C)C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OCC(C)C)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C38H43NO5/c1-7-40-31-16-15-26(20-33(31)41-8-2)36-30-22-32(44-23-24(5)6)27-13-11-12-14-28(27)37(30)39-18-17-25-19-34(42-9-3)35(43-10-4)21-29(25)38(36)39/h11-16,19-22,24H,7-10,17-18,23H2,1-6H3
• InChIKey: JRABRSBMPHOBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(2-methylpropoxy)-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-(2-methylpropoxy)-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: 164250654
• PubChem CID: 1634855

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.42268
• LogD (pH = 7.4): 8.42268
• Log P: 8.42268
• Molar Refractivity: 177.0055 cm^3
• Polarizability: 73.401436 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