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)acetamide

• ChemBase ID: 188584
• Molecular Formular: C17H23N3O7S
• Molecular Mass: 413.44542
• Monoisotopic Mass: 413.12567109
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1nccs1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C17H23N3O7S/c1-16(2)24-9-10(25-16)12-14(27-17(3,4)26-12)23-11(9)13(22)19-7-8(21)20-15-18-5-6-28-15/h5-6,9-12,14H,7H2,1-4H3,(H,19,22)(H,18,20,21)/t9-,10+,11?,12-,14-/m1/s1
• InChIKey: BRFAWDFSJOAVLM-IAPYCZEWSA-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)acetamide
• 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)acetamide

Database IDs

• PubChem SID: 164244494
• PubChem CID: 16397142

CALCULATED PROPERTIES

• Acid pKa: 10.582355
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.46464157
• LogD (pH = 7.4): 0.46437615
• Log P: 0.46464598
• Molar Refractivity: 95.9673 cm^3
• Polarizability: 37.884922 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