Basic information
- CAS
142270-34-6- Standard SMILES
O=C(Nc1ccc(CCO[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O[C@@H]3OC([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)C(F)(F)F- InChIKey
TXYCCNGCDORROL-LOIWZGSKSA-N- Molecular formula
- C31H46F3NO20
- Average molar mass
- 809.7 g/mol
- Monoisotopic mass
- 809.25652734
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-(4-trifluoroacetamidophenyl)ethyl O-heptopyranosyl-1-7-O-heptopyranosyl-1-3-heptopyranoside
- IUPAC
- N-[4-[2-[(2R,3S,4S,5R)-6-[(1R)-1,2-dihydroxyethyl]-3,4-bis[[(2S,3S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy]-5-hydroxyoxan-2-yl]oxyethyl]phenyl]-2,2,2-trifluoroacetamide
- English name
- 2-(4-trifluoroacetamidophenyl)ethyl O-heptopyranosyl-1-7-O-heptopyranosyl-1-3-heptopyranoside
- Molecular formula
- C31H46F3NO20
- Molecular weight
- 809.6868496
Names & synonyms
3FAPE-Hhh142270-34-62-(4-Trifluoroacetamidophenyl)ethyl O-heptopyranosyl-1-7-O-heptopyranosyl-1-3-heptopyranosideRefChem:84500Acetamide, 2,2,2-trifluoro-N-(4-(2-((O-L-glycero-alpha-D-manno-heptopyranosyl-(1-7)-O-L-glycero-alpha-D-manno-heptopyranosyl-(1-3)-L-glycero-alpha-D-manno-heptopyranosyl)oxy)ethyl)phenyl)-DTXSID909313992,2,2-Trifluoro-N-[4-(2-{[(5xi)-beta-D-manno-heptopyranosyl-(1->2)-[(5xi)-beta-D-manno-heptopyranosyl-(1->3)]-(5xi)-beta-D-manno-heptopyranosyl]oxy}ethyl)phenyl]acetamide2,2,2-Trifluoro-N-[4-(2-{[heptopyranosyl-(1->2)-[heptopyranosyl-(1->3)]heptopyranosyl]oxy}ethyl)phenyl]acetamideAcetamide, 2,2,2-trifluoro-N-[4-[2-[(O-L-glycero-α-D-manno-heptopyranosyl-(1→7)-O-L-glycero-α-D-manno-heptopyranosyl-(1→3)-L-glycero-α-D-manno-heptopyranosyl)oxy]ethyl]phenyl]- (9CI)
Database identifiers
- CAS
142270-34-6- PubChem CID
- 3083353
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 347 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 15
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 1100.3 · 1100.3±65.0 °C(Predicted)
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- pka
- 9.95 · 9.95±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…