(1S,3S)-3-Glycoloyl-3,5,12-Trihydroxy-10-Methoxy-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-1-Tetracenyl 2,3,6-Trideoxy-3-{[(2Z)-3,4-Dicarboxy-2-Butenoyl]Amino}-α-L-Lyxo-Hexopyranoside

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Properties Simple | Detailed

Formula C33H33NO16
IUPAC Name (1s,3s,4z,5e)-3-[(2s,4s,5s)-4-amino-5-hydroxy-tetrahydropyran-2-yl]oxy-1-hydroxy-4-(1-hydroxyethylidene)-5-(hydroxymethylene)cyclohexanecarbaldehyde nonahydrate
Molecular Mass 699.612 g·mol−1
Heat of Formation -2677.7 ± 16.7 kJ·mol−1
Dipole Moment 4.98 ± 1.08 D
Volume 758.23 Å 3
Surface Area 585.84 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.81 ± eV
Point Group Symmetry C1
Synonyms
  • (2z)-2-[2-[[(2s,3s,4s,6r)-3-hydroxy-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]amino]-2-oxoethylidene]butanedioic acid
  • (2z)-2-[2-[[(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]amino]-2-oxoethylidene]butanedioic acid
  • (2z)-2-[2-[[(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]tetrahydropyran-4-yl]amino]-2-oxo-ethylidene]butanedioic acid
  • (2z)-2-[2-[[(2s,3s,4s,6r)-3-hydroxy-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]amino]-2-oxo-ethylidene]butanedioic acid
  • (2z)-2-[2-[[(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-hydroxy-2-methyl-tetrahydropyran-4-yl]amino]-2-keto-ethylidene]succinic acid
  • 5,12-naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-((3,4-dicarboxy-1-oxo-2-butenyl)amino)-alpha-l-lyso-hexopyraosyl)oxy)-, (8s-(8alpha,10alpha(z)))-
  • aconityldoxorubicin
  • ca-dxr
CAS Number(s)
  • 114390-31-7
InChIKey XULUYSQCLZAMJZ-DZMFYADZSA-N
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