(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase ID: 187037
• Molecular Formular: C18H24N2O8S
• Molecular Mass: 428.45676
• Monoisotopic Mass: 428.12533674
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(S(=O)(=O)N)cc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H24N2O8S/c1-17(2)25-11-12(26-17)14-16(28-18(3,4)27-14)24-13(11)15(21)20-9-5-7-10(8-6-9)29(19,22)23/h5-8,11-14,16H,1-4H3,(H,20,21)(H2,19,22,23)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: KOGJTKKRHBGYHM-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

Database IDs

• PubChem SID: 164242947
• PubChem CID: 16396718

CALCULATED PROPERTIES

• Acid pKa: 10.235656
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.8329101
• LogD (pH = 7.4): 0.8323515
• Log P: 0.8329172
• Molar Refractivity: 100.64 cm^3
• Polarizability: 40.39632 Å^3
• Polar Surface Area: 135.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds