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Basic Information
CAS No.: 26295-56-7
Name: N-trifluoroacetyladriamycin
Article Data: 7
Molecular Structure:
Molecular Structure of 26295-56-7 (N-trifluoroacetyladriamycin)
Formula: C29H28 F3 N O12
Molecular Weight: 639.536
Synonyms: 5,12-Naphthacenedione,7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-a-L-lyxo-hexopyranosyl]oxy]-,(8S-cis)-; L-lyxo-Hexopyranoside, 3-glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-, (1S,3S)- a- (8CI); AD 41;N-Trifluoroacetyladriamycin; N-Trifluoroacetyldoxorubicin; NSC 283464
Density: 1.66g/cm3
Melting Point: >150°C (dec.)
Boiling Point: 855.4°C at 760 mmHg
Flash Point: 471.1°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and F−.
PSA: 209.15000
LogP: 1.11200
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Chemistry

Empirical Formula of N-Trifluoroacetyladriamycin (CAS NO.26295-56-7): C29H28F3NO12
Molecular Weight: 639.5273 
Index of Refraction: 1.656
Density: 1.66 g/cm3
Flash Point: 471.1 °C
Enthalpy of Vaporization: 130.25 kJ/mol
Boiling Point: 855.4 °C at 760 mmHg
Vapour Pressure: 3.7E-31 mmHg at 25 °C
Structure of N-Trifluoroacetyladriamycin (CAS NO.26295-56-7):
                         
IUPAC Name: 2,2,2-Trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
Canonical SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O
Isomeric SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O
InChI: InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1
InChIKey: RQIOYWADAKTIJC-XUKKXQNXSA-N

Toxicity Data With Reference

1.    

dnd-hmn-lym 1 mg/L

     CNREA8    Cancer Research. 39 (1979),448.
2.    

dni-hmn-lym 10 mg/L

     CNREA8    Cancer Research. 39 (1979),448.
3.    

dnd-mus-leu 9 µmol/L

     CNREA8    Cancer Research. 41 (1981),1006.

Safety Profile

Mutation data reported. When heated to decomposition N-Trifluoroacetyladriamycin (CAS NO.26295-56-7) emits toxic vapors of NOx and F−.

Specification

 N-Trifluoroacetyladriamycin , its cas register number is 26295-56-7. It also can be called AD 41 ; 3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-L-lyxo-Hexopyranoside (1S,3S)- alpha- ; and L-lyxoHexopyranoside, 3-glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl-2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-, (1S,3S)-alpha- (8CI) .