N(1)-Pentadecanoyl-N(3'')-trifluoracetylkanamycin A
N-[5-amino-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3-hydroxycyclohexyl]pentadecanamide
Also Known As: PTKA|N(1)-Pentadecanoyl-N(3'')-trifluoracetylkanamycin A|N-[5-amino-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3-hydroxycyclohexyl]pentadecanamide|n-{5-amino-4-[(6-amino-6-deoxyhexopyranosyl)oxy]-2-({3-deoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-3-hydroxycyclohexyl}pentadecanamide|N-{5-Amino-4-[(6-amino-6-deoxyhexopyranosyl)oxy]-2-({3-deoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranosyl}oxy)-3-hydroxycyclohexyl}pentadecanimidic acid
| Molecular Formula | C35H63F3N4O13 |
|---|---|
| Molecular Weight | 804.4344 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 289.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 21 |
| Exact Mass | 804.4344 |
| Monoisotopic Mass | 804.4344 |
| Heavy Atoms | 55 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 28342-91-8 |
|---|---|
| SMILES | CCCCCCCCCCCCCCC(=O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)NC(=O)C(F)(F)F)O)O)OC3C(C(C(C(O3)CN)O)O)O)N |
| InChIKey | QKAYGRBHBMRHEC-UHFFFAOYSA-N |
Product Overview
N(1)-Pentadecanoyl-N(3'')-trifluoracetylkanamycin A (CAS 28342-91-8), with molecular formula C35H63F3N4O13 and molecular weight 804.4344 g/mol. IUPAC: N-[5-amino-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3-hydroxycyclohexyl]pentadecanamide.