Basic information
- CAS
92689-45-7- Standard SMILES
CC(=O)N[C@H]1[C@H](Oc2ccc(NC(=O)C(F)(F)F)cc2)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O- InChIKey
SJWYSIVCIHYIKL-OYKAZAFASA-N- Molecular formula
- C22H29F3N2O12
- Average molar mass
- 570.5 g/mol
- Monoisotopic mass
- 570.16725885
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(Trifluoroacetamido)phenyl-2-acetamido-2-deoxy-4-O-beta-mannopyranosyl-beta-glucopyranoside
- IUPAC
- N-[4-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide
- English name
- 4-(trifluoroacetamido)phenyl-2-acetamido-2-deoxy-4-O-beta-mannopyranosyl-beta-glucopyranoside
- Molecular formula
- C22H29F3N2O12
- Molecular weight
- 570.4670696
Names & synonyms
Tapadmg92689-45-74-(Trifluoroacetamido)phenyl-2-acetamido-2-deoxy-4-O-beta-mannopyranosyl-beta-glucopyranosideAcetamide, N-(4-((2-(acetylamino)-2-deoxy-4-O-beta-D-mannopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-2,2,2-trifluoro-, (R)-RefChem:97580N-[4-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamideDTXSID00919007SJWYSIVCIHYIKL-OYKAZAFASA-NN-[4-({(4xi)-2-Deoxy-2-[(1-hydroxyethylidene)amino]-4-O-beta-D-mannopyranosyl-beta-D-xylo-hexopyranosyl}oxy)phenyl]-2,2,2-trifluoroacetamideN-[4-({2-Deoxy-4-O-hexopyranosyl-2-[(1-hydroxyethylidene)amino]hexopyranosyl}oxy)phenyl]-2,2,2-trifluoroacetamideAcetamide, N-[4-[[2-(acetylamino)-2-deoxy-4-O-β-D-mannopyranosyl-β-D-glucopyranosyl]oxy]phenyl]-2,2,2-trifluoro-
Database identifiers
- CAS
92689-45-7
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 831
Physicochemical properties
- Boiling point
- 880.2 · 880.2±65.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 9.4 · 9.40±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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