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}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 188792
• Molecular Formular: C18H25N3O7S
• Molecular Mass: 427.472
• Monoisotopic Mass: 427.14132116
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1nccs1)C)OC(O2)(C)C
• Canonical SMILES: O=C(C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C)Nc1nccs1
• InChI: InChI=1S/C18H25N3O7S/c1-8(13(22)21-16-19-6-7-29-16)20-14(23)11-9-10(26-17(2,3)25-9)12-15(24-11)28-18(4,5)27-12/h6-12,15H,1-5H3,(H,20,23)(H,19,21,22)/t8?,9-,10+,11?,12-,15-/m1/s1
• InChIKey: DILXHGWWMIOHCN-UGMIDHFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 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}-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164244702
• PubChem CID: 16397191

CALCULATED PROPERTIES

• Acid pKa: 10.544954
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.0334055
• LogD (pH = 7.4): 1.0331163
• Log P: 1.0334102
• Molar Refractivity: 100.4612 cm^3
• Polarizability: 39.70073 Å^3
• Polar Surface Area: 117.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds