ethyl [(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)carbamoyl]formate

• ChemBase ID: 226927
• Molecular Formular: C25H26N2O7
• Molecular Mass: 466.48314
• Monoisotopic Mass: 466.17400118
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C(=O)OCC)c(cc1)C
• Canonical SMILES: CCOC(=O)C(=O)Nc1cc(ccc1C)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C25H26N2O7/c1-5-32-25(30)24(29)26-18-10-16(7-6-14(18)2)21(28)19-12-17-15(8-9-27(19)3)11-20-23(22(17)31-4)34-13-33-20/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,26,29)
• InChIKey: FVEHXWDCNMVWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)carbamoyl]formate

Database IDs

• PubChem SID: 164282837
• PubChem CID: 71754072

CALCULATED PROPERTIES

• Acid pKa: 10.664545
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4976847
• LogD (pH = 7.4): 3.502044
• Log P: 3.502327
• Molar Refractivity: 127.3277 cm^3
• Polarizability: 47.317436 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds