N-(4-methoxy-2-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: 189319
• Molecular Formular: C21H27N3O10
• Molecular Mass: 481.45318
• Monoisotopic Mass: 481.16964408
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1c([N+](=O)[O-])cc(cc1)OC)OC(O2)(C)C
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])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/C21H27N3O10/c1-20(2)31-14-15(32-20)17-19(34-21(3,4)33-17)30-16(14)18(26)22-9-13(25)23-11-7-6-10(29-5)8-12(11)24(27)28/h6-8,14-17,19H,9H2,1-5H3,(H,22,26)(H,23,25)/t14-,15+,16?,17-,19-/m1/s1
• InChIKey: GWUWDJLWRPSZHT-XTMPTPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-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-methoxy-2-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: 164245229
• PubChem CID: 16397299

CALCULATED PROPERTIES

• Acid pKa: 11.221863
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 0.90391535
• LogD (pH = 7.4): 0.9038555
• Log P: 0.9039161
• Molar Refractivity: 115.0735 cm^3
• Polarizability: 44.49535 Å^3
• Polar Surface Area: 159.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds