(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-[1,4-Phenylenebis(Methylene)]Bis(6-{[(1S,3S)-3-Acetyl-3,5,12-Trihydroxy-10-Methoxy-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-1-Tetracenyl]Oxy}-3-Hydroxy-2-Methyltetrahydro-2H-Pyran-4-Aminium)

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Properties Simple | Detailed

Formula C62H66N2O20++
IUPAC Name [(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]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]-[[4-[[[(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]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]ammonio]methyl]phenyl]methyl]ammonium
Molecular Mass 1159.189 g·mol−1
Heat of Formation 3625.4 ± 16.7 kJ·mol−1
Dipole Moment 15.97 ± 1.08 D
Volume 1100.25 Å 3
Surface Area 843.62 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -3.48 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,10s)-10-[4-({[4-({[6-((1s,3s)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo(1,2,3,4-tetrahydronaphthacenyloxy))(2s,3s,4s,6r)-3-hydroxy-2-methyl(2h-3,4,5,6-tetrahydropyran-4-yl)]amino}methyl)phenyl]methyl}amino)(4s,5s,6s,2r)-5-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yl)oxy]-8-acetyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydronaphthacene-5,12-dione
  • 4-methylbenzyl-n-bis[daunomycin]
  • [(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]-3-hydroxy-2-methyl-4-tetrahydropyranyl]-[[4-[[(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]-3-hydroxy-2-methyl-4-tetrahydropyranyl]ammoniomethyl]phenyl]methyl]ammonium
  • [(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]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]-[[4-[[(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]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]ammoniomethyl]phenyl]methyl]ammonium
  • [(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]-3-hydroxy-2-methyloxan-4-yl]-[[4-[[(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]-3-hydroxy-2-methyloxan-4-yl]azaniumylmethyl]phenyl]methyl]azanium
  • [(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]-[4-[[(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]ammoniomethyl]benzyl]ammonium
  • [(2s,3s,4s,6r)-6-[[(1s,3s)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-oxan-4-yl]-[[4-[[(2s,3s,4s,6r)-6-[[(1s,3s)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-oxan-4-yl]azaniumylmethyl]phenyl]methyl]azanium
  • bda
  • wp631
InChIKey HTOLWQNKVYAHLB-MJSRGEEMSA-P
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