N-benzyl-2-(2-{[(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}acetamido)propanamide

• ChemBase ID: 193638
• Molecular Formular: C24H33N3O8
• Molecular Mass: 491.53412
• Monoisotopic Mass: 491.22676503
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NC(C(=O)NCc1ccccc1)C)OC(O2)(C)C
• Canonical SMILES: O=C(NC(C(=O)NCc1ccccc1)C)CNC(=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/C24H33N3O8/c1-13(20(29)25-11-14-9-7-6-8-10-14)27-15(28)12-26-21(30)18-16-17(33-23(2,3)32-16)19-22(31-18)35-24(4,5)34-19/h6-10,13,16-19,22H,11-12H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)/t13?,16-,17+,18+,19-,22-/m1/s1
• InChIKey: KLVZNEFRJJREIJ-AHSDBRFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(2-{[(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}acetamido)propanamide
• IUPAC Traditional name: N-benzyl-2-(2-{[(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}acetamido)propanamide

Database IDs

• PubChem SID: 164249548
• PubChem CID: 16398150

CALCULATED PROPERTIES

• Acid pKa: 11.920835
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.29198873
• LogD (pH = 7.4): 0.2919773
• Log P: 0.29198888
• Molar Refractivity: 121.6372 cm^3
• Polarizability: 48.528587 Å^3
• Polar Surface Area: 133.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds