(1S,3S)-3-Acetyl-3,5,12-Trihydroxy-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-1-Tetracenyl 3-(1-Aziridinyl)-2,3,6-Trideoxy-4-O-(Methylsulfonyl)-α-L-Lyxo-Hexopyranoside

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Properties Simple | Detailed

Formula C29H31NO11S
IUPAC Name [(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyl-tetrahydropyran-3-yl] methanesulfonate
Molecular Mass 601.622 g·mol−1
Heat of Formation -1675.8 ± 16.7 kJ·mol−1
Dipole Moment 1.27 ± 1.08 D
Volume 646.14 Å 3
Surface Area 504.63 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -2.20 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4s,6r)-4-(aziridin-1-yl)-6-[[(1s,3s)-3-ethanoyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-2-methyl-oxan-3-yl] methanesulfonate
  • [(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyl-tetrahydropyran-3-yl] methanesulfonate
  • [(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate
  • ladirubicin
  • methanesulfonic acid [(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-diketo-2,4-dihydro-1h-tetracen-1-yl]oxy]-4-ethylenimino-2-methyl-tetrahydropyran-3-yl] ester
  • methanesulfonic acid [(2s,3s,4s,6r)-6-[[(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-4-(1-aziridinyl)-2-methyl-3-tetrahydropyranyl] ester
CAS Number(s)
  • 171047-47-5
InChIKey VMDWTZZCNDEKIO-CBNJBKGYSA-N
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