N-phenyl-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}propanamide

• ChemBase ID: 188883
• Molecular Formular: C21H28N2O7
• Molecular Mass: 420.45622
• Monoisotopic Mass: 420.18965125
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1ccccc1)C)OC(O2)(C)C
• Canonical SMILES: O=C(C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C)Nc1ccccc1
• InChI: InChI=1S/C21H28N2O7/c1-11(17(24)23-12-9-7-6-8-10-12)22-18(25)15-13-14(28-20(2,3)27-13)16-19(26-15)30-21(4,5)29-16/h6-11,13-16,19H,1-5H3,(H,22,25)(H,23,24)/t11?,13-,14+,15?,16-,19-/m1/s1
• InChIKey: IHWDPMIZQZMPPU-IISVUVOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-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}propanamide
• IUPAC Traditional name: N-phenyl-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}propanamide

Database IDs

• PubChem SID: 164244793
• PubChem CID: 16397203

CALCULATED PROPERTIES

• Acid pKa: 12.093095
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6903673
• LogD (pH = 7.4): 1.6903596
• Log P: 1.6903675
• Molar Refractivity: 105.7795 cm^3
• Polarizability: 41.749146 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds