N-cyclopropyl-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide

• ChemBase ID: 214458
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H25NO5/c1-22(2)9-8-15-16(28-22)10-17(26-11-18(24)23-12-6-7-12)19-13-4-3-5-14(13)21(25)27-20(15)19/h10,12H,3-9,11H2,1-2H3,(H,23,24)
• InChIKey: GXXXWWDDXNEGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270368
• PubChem CID: 4967617

CALCULATED PROPERTIES

• Acid pKa: 14.640055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6856952
• LogD (pH = 7.4): 2.6856952
• Log P: 2.6856952
• Molar Refractivity: 102.8952 cm^3
• Polarizability: 39.963875 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds