ethyl 4-(2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}acetamido)benzoate

• ChemBase ID: 189123
• Molecular Formular: C23H30N2O9
• Molecular Mass: 478.4923
• Monoisotopic Mass: 478.19513055
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1ccc(C(=O)OCC)cc1)OC(O2)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C23H30N2O9/c1-6-29-20(28)12-7-9-13(10-8-12)25-14(26)11-24-19(27)17-15-16(32-22(2,3)31-15)18-21(30-17)34-23(4,5)33-18/h7-10,15-18,21H,6,11H2,1-5H3,(H,24,27)(H,25,26)/t15-,16+,17?,18-,21-/m1/s1
• InChIKey: FXUYFTSKCDUEBN-HMCFULEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamido)benzoate

Database IDs

• PubChem SID: 164245033
• PubChem CID: 16397256

CALCULATED PROPERTIES

• Acid pKa: 11.820319
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.4818879
• LogD (pH = 7.4): 1.4818734
• Log P: 1.4818882
• Molar Refractivity: 118.0595 cm^3
• Polarizability: 46.24789 Å^3
• Polar Surface Area: 130.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds