(6R)-6-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-Pentenoyl]Amino}-3,6-Dimethyltetrahydro-2H-Pyran-2-Yl]-3-Methyl-1,3-Pentadien-1-Yl}-4-C-(Chloromethyl)-1,3-Dideoxy-α-D-Erythro-Hex-2-Ulopyranose

Molecule SVG Image

Properties Simple | Detailed

Formula C22H15ClNO8
IUPAC Name [2-[6-(4-chloro-3-oxo-but-1-ynoxy)-3-methylene-7-oxo-hept-6-en-1,4-diynyl]-4-methyl-3-oxabicyclo[4.1.0]hepta-1(6),4-dien-5-yl]-methylidyne-ammonium; formaldehyde; molecular oxygen
Molecular Mass 456.809 g·mol−1
Heat of Formation -1621.7 ± 16.7 kJ·mol−1
Dipole Moment 5.17 ± 1.08 D
Volume 675.57 Å 3
Surface Area 552.09 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • [(z,1s)-4-[[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate
  • [(z,2s)-4-[[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate
  • [(z,2s)-5-[[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyl-oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxo-pent-3-en-2-yl] ethanoate
  • [(z,2s)-5-[[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
  • acetic acid [(z,1s)-4-[[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyl-2-tetrahydropyranyl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3-tetrahydropyranyl]amino]-1-methyl-4-oxobut-2-enyl] ester
  • acetic acid [(z,1s)-4-[[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-4-keto-1-methyl-but-2-enyl] ester
  • fr901463
  • wb 2663a
CAS Number(s)
  • 146478-74-2
InChIKey RONUKPQOBQKEHX-QHYZBLTGSA-N
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