2-{(2S,4S)-4-[(3-Amino-2,3,6-Trideoxy-α-L-Lyxo-Hexopyranosyl)Oxy]-2,5,12-Trihydroxy-7-Methoxy-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-2-Tetracenyl}-2-Oxoethyl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C29H31NO12
IUPAC Name [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxo-ethyl] acetate
Molecular Mass 585.556 g·mol−1
Heat of Formation -1976.8 ± 16.7 kJ·mol−1
Dipole Moment 2.79 ± 1.08 D
Volume 642.07 Å 3
Surface Area 514.14 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 1.28 ± eV
Point Group Symmetry C1
Synonyms
  • 14-o-acetyldoxorubicin
  • 5,12-naphthacenedione, 8-((acetyloxy)acetyl)-10-((3-amino-2,3,6-trideoxy-alpha-l-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8s-cis)-
  • [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxo-ethyl] ethanoate
  • [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxo-ethyl] acetate
  • [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] acetate
  • acetic acid [2-[(2s,4s)-4-[[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] ester
CAS Number(s)
  • 30489-04-4
InChIKey BLBUCDKAANQBPH-OMLYRYIZSA-N
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