prop-2-en-1-yl 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetate

• ChemBase ID: 217284
• Molecular Formular: C25H20N2O6
• Molecular Mass: 444.4361
• Monoisotopic Mass: 444.13213637
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OCC=C)ccn4)ccc(c3OC)OC
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H20N2O6/c1-4-11-32-20(28)13-33-14-5-7-18-17(12-14)15-9-10-26-22-16-6-8-19(30-2)24(31-3)21(16)25(29)27(18)23(15)22/h4-10,12H,1,11,13H2,2-3H3
• InChIKey: XFDWHBIZPNSAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetate

Database IDs

• PubChem SID: 164273194
• PubChem CID: 16407368

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9860864
• LogD (pH = 7.4): 2.9891014
• Log P: 2.98914
• Molar Refractivity: 119.3683 cm^3
• Polarizability: 49.703114 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds