N-Trifluoroacetamido-4'-p-nitrobenzoyl Daunorubicin
[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
Also Known As: N-Trifluoroacetamido-4'-p-nitrobenzoyl Daunorubicin|N-Trifluoroacetamido-4'-p-nitrobenzoyl Daunorubicin|[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate|[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate|3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-(4-nitrobenzoyl)-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranoside
| Molecular Formula | C36H31F3N2O14 |
|---|---|
| Molecular Weight | 772.1727 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 241.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 8 |
| Exact Mass | 772.1727 |
| Monoisotopic Mass | 772.1727 |
| Heavy Atoms | 55 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 72402-71-2 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)C(F)(F)F)OC(=O)C6=CC=C(C=C6)[N+](=O)[O-] |
| InChIKey | HGBZBLPEFVMINN-UHFFFAOYSA-N |
Product Overview
N-Trifluoroacetamido-4'-p-nitrobenzoyl Daunorubicin (CAS 72402-71-2), with molecular formula C36H31F3N2O14 and molecular weight 772.1727 g/mol. IUPAC: [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate.