2-{[(8E)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}acetic acid

• ChemBase ID: 190476
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\CC(=O)O)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C/C(=N\CC(=O)O)/C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C23H28N2O5/c1-23(2)10-17-22(18(26)11-23)15(24-12-21(27)28)9-16-14-8-20(30-4)19(29-3)7-13(14)5-6-25(16)17/h7-8,16H,5-6,9-12H2,1-4H3,(H,27,28)/b24-15+
• InChIKey: BXZIGVYJZXSBJT-BUVRLJJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(8E)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}acetic acid
• IUPAC Traditional name: {[(8E)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}acetic acid

Database IDs

• PubChem SID: 164246386
• PubChem CID: 3742739

CALCULATED PROPERTIES

• Acid pKa: 1.5786535
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.122610316
• LogD (pH = 7.4): -0.445526
• Log P: -0.13272668
• Molar Refractivity: 113.4604 cm^3
• Polarizability: 42.95847 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds