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}propanamido)benzoate

• ChemBase ID: 188781
• Molecular Formular: C24H32N2O9
• Molecular Mass: 492.51888
• Monoisotopic Mass: 492.21078061
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1ccc(C(=O)OCC)cc1)C)OC(O2)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C24H32N2O9/c1-7-30-21(29)13-8-10-14(11-9-13)26-19(27)12(2)25-20(28)17-15-16(33-23(3,4)32-15)18-22(31-17)35-24(5,6)34-18/h8-12,15-18,22H,7H2,1-6H3,(H,25,28)(H,26,27)/t12?,15-,16+,17?,18-,22-/m1/s1
• InChIKey: QYQWWRVZUNYMAM-YUWBFNGGSA-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}propanamido)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}propanamido)benzoate

Database IDs

• PubChem SID: 164244691
• PubChem CID: 16397188

CALCULATED PROPERTIES

• Acid pKa: 11.71607
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.050652
• LogD (pH = 7.4): 2.0506337
• Log P: 2.0506523
• Molar Refractivity: 122.5534 cm^3
• Polarizability: 48.072468 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