9-(benzyloxy)-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-nonaene

• ChemBase ID: 194695
• Molecular Formular: C41H41NO5
• Molecular Mass: 627.76794
• Monoisotopic Mass: 627.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCc1ccccc1)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OCc3ccccc3)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C41H41NO5/c1-5-43-34-19-18-29(23-36(34)44-6-2)39-33-25-35(47-26-27-14-10-9-11-15-27)30-16-12-13-17-31(30)40(33)42-21-20-28-22-37(45-7-3)38(46-8-4)24-32(28)41(39)42/h9-19,22-25H,5-8,20-21,26H2,1-4H3
• InChIKey: KGHKYHPMAJJXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(benzyloxy)-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-nonaene
• IUPAC Traditional name: 9-(benzyloxy)-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-nonaene

Database IDs

• PubChem SID: 164250605
• PubChem CID: 3743365

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.902849
• LogD (pH = 7.4): 8.902849
• Log P: 8.902849
• Molar Refractivity: 187.8739 cm^3
• Polarizability: 77.50001 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