N-(naphthalen-1-yl)-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: 189239
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1c3c(ccc1)cccc3)C)OC(O2)(C)C
• Canonical SMILES: CC(C(=O)Nc1cccc2c1cccc2)NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C25H30N2O7/c1-13(21(28)27-16-12-8-10-14-9-6-7-11-15(14)16)26-22(29)19-17-18(32-24(2,3)31-17)20-23(30-19)34-25(4,5)33-20/h6-13,17-20,23H,1-5H3,(H,26,29)(H,27,28)/t13?,17-,18+,19?,20-,23-/m1/s1
• InChIKey: CBXWEHZCCRTGAR-QOBFEQAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-yl)-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-(naphthalen-1-yl)-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: 164245149
• PubChem CID: 16397282

CALCULATED PROPERTIES

• Acid pKa: 12.12781
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6798441
• LogD (pH = 7.4): 2.679837
• Log P: 2.6798441
• Molar Refractivity: 122.2297 cm^3
• Polarizability: 49.164337 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