Basic information
- CAS
106190-45-8- Standard SMILES
CCCCCCCCCCCCCCCC(=O)NC1CC(N)C(OC2OC(CO)C(O)C(NC(=O)C(F)(F)F)C2O)C(O)C1OC1OC(O)C(O)C(O)C1CN- InChIKey
FGENLTKUTXNKQY-UHFFFAOYSA-N- Molecular formula
- C36H65F3N4O13
- Average molar mass
- 818.9 g/mol
- Monoisotopic mass
- 818.45002263
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-N-palmitoyl-3''-N-(trifluoroacetyl)kanamycin A
- IUPAC
- N-[5-amino-2-[3-(aminomethyl)-4,5,6-trihydroxyoxan-2-yl]oxy-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3-hydroxycyclohexyl]hexadecanamide
- English name
- 1-N-palmitoyl-3''-N-(trifluoroacetyl)kanamycin A
- Molecular formula
- C36H65F3N4O13
- Molecular weight
- 818.9155096
Names & synonyms
1-Ptaka106190-45-81-N-Palmitoyl-3''-N-(trifluoroacetyl)kanamycin ARefChem:76449N-[5-amino-2-[3-(aminomethyl)-4,5,6-trihydroxyoxan-2-yl]oxy-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3-hydroxycyclohexyl]hexadecanamideD-Streptamine, O-6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-((trifluoroacetyl)amino)-alpha-D-glucopyranosyl-(1-6)-2-deoxy-N3-(1-oxohexadecyl)-D-Streptamine, O-6-amino-6-deoxy-α-D-glucopyranosyl-(1→4)-O-[3-deoxy-3-[(trifluoroacetyl)amino]-α-D-glucopyranosyl-(1→6)]-2-deoxy-N3-(1-oxohexadecyl)- (9CI)
Database identifiers
- CAS
106190-45-8- PubChem CID
- 129571
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 289 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 22
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 977.1 · 977.1±65.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 9.14 · 9.14±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…