3-methoxy-8,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

• ChemBase ID: 194000
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: N12C(=O)c3c(C1CC(c1c2c(OC)ccc1)(C)C)cccc3C(=O)O
• Canonical SMILES: COc1cccc2c1N1C(=O)c3c(C1CC2(C)C)cccc3C(=O)O
• InChI: InChI=1S/C20H19NO4/c1-20(2)10-14-11-6-4-7-12(19(23)24)16(11)18(22)21(14)17-13(20)8-5-9-15(17)25-3/h4-9,14H,10H2,1-3H3,(H,23,24)
• InChIKey: XZPACUICPVWESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-8,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid
• IUPAC Traditional name: 3-methoxy-8,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

Database IDs

• PubChem SID: 164249910
• PubChem CID: 3152673

CALCULATED PROPERTIES

• Acid pKa: 2.8551555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7190414
• LogD (pH = 7.4): -0.17783695
• Log P: 3.3116262
• Molar Refractivity: 93.5859 cm^3
• Polarizability: 35.529873 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds