(2S,3S,4S,6R)-6-{[(1S,3S)-3-Glycoloyl-3,5,12-Trihydroxy-10-Methoxy-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-1-Tetracenyl]Oxy}-3-Iodo-2-Methyltetrahydro-2H-Pyran-4-Aminium

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Properties Simple | Detailed

Formula C27H29INO10+
IUPAC Name [(2s,3s,4s,6r)-3-iodo-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]azanium
Molecular Mass 654.424 g·mol−1
Heat of Formation 1647.3 ± 16.7 kJ·mol−1
Dipole Moment 10.26 ± 1.08 D
Volume 573.63 Å 3
Surface Area 457.53 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -3.53 ± eV
Point Group Symmetry C1
Synonyms
  • 4'-deoxy-4'-iodoadriamycin
  • 4'-deoxy-4'-iododoxorubicin
  • [(2s,3s,4s,6r)-3-iodo-2-methyl-6-[[(1s,3s)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-4-tetrahydropyranyl]ammonium
  • [(2s,3s,4s,6r)-3-iodo-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]tetrahydropyran-4-yl]ammonium
  • [(2s,3s,4s,6r)-3-iodo-2-methyl-6-[[(1s,3s)-3,5,12-trihydroxy-3-(2-hydroxyethanoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]azanium
  • [(2s,3s,4s,6r)-6-[[(1s,3s)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-iodo-2-methyl-tetrahydropyran-4-yl]ammonium
  • dm7
InChIKey PDQGEKGUTOTUNV-TZSSRYMLSA-O
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