CAS No. 56124-62-0

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Product Information

Chemical Formula: C34H36F3NO13
Molecular Weight:723.64
Synonyms:ad32; antibioticad32; nsc-246131; n-trifluoroacetyladriamycin14-valerate; trifluoroacetyl-adriamyci14-valerate; trifluoroacetyladriamycin-14-valerate
MDL No.:MFCD01939322
EINECS / EC No.:1312995-182-4
Pubchem CID:454216
IUPAC Name:[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
Standard InchI:InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
InchI Key:ZOCKGBMQLCSHFP-KQRAQHLDSA-N
SMILES:CCCCC(=O)OCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O
Appearance:-
Melting Point:116-117 °C
Boiling Point:135-136 °C
Density (Theoretical):1.3473 (estimate)
Refractive Index:1.618

Safety Information

Signal Word: Danger
Hazard Statements:H302-H340-H350-H360
Precautionary Statements:P201-P202-P264-P270-P280-P301+P312+P330-P308+P313-P405-P501
Flash Point:478.575 °C
Transportation Information:UN 2811 6.1/ PG III
GHS Pictograms:Skull and Crossbones - GHS06 Health Hazard - GHS08