N-(4-nitrophenyl)-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}acetamide

• ChemBase ID: 188793
• Molecular Formular: C20H25N3O9
• Molecular Mass: 451.4272
• Monoisotopic Mass: 451.1590794
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[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/C20H25N3O9/c1-19(2)29-13-14(30-19)16-18(32-20(3,4)31-16)28-15(13)17(25)21-9-12(24)22-10-5-7-11(8-6-10)23(26)27/h5-8,13-16,18H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15?,16-,18-/m1/s1
• InChIKey: BTMGVGLKRMWEBX-BJLQQYENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)-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}acetamide
• IUPAC Traditional name: N-(4-nitrophenyl)-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}acetamide

Database IDs

• PubChem SID: 164244703
• PubChem CID: 16397192

CALCULATED PROPERTIES

• Acid pKa: 11.672182
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.0615871
• LogD (pH = 7.4): 1.0615667
• Log P: 1.0615875
• Molar Refractivity: 108.6103 cm^3
• Polarizability: 41.93401 Å^3
• Polar Surface Area: 150.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds