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

• ChemBase ID: 193694
• Molecular Formular: C22H30N2O7
• Molecular Mass: 434.4828
• Monoisotopic Mass: 434.20530131
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCC(=O)Nc1ccc(cc1)C)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCNC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C22H30N2O7/c1-12-6-8-13(9-7-12)24-14(25)10-11-23-19(26)17-15-16(29-21(2,3)28-15)18-20(27-17)31-22(4,5)30-18/h6-9,15-18,20H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: IXNXMPGKKJPONP-ZMIKWESLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-{[(1S,2R,6R,8S,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-(4-methylphenyl)-3-{[(1S,2R,6R,8S,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: 164249604
• PubChem CID: 16398165

CALCULATED PROPERTIES

• Acid pKa: 14.226389
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8720373
• LogD (pH = 7.4): 1.8720373
• Log P: 1.8720373
• Molar Refractivity: 111.0262 cm^3
• Polarizability: 43.5039 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds