(2S,3Z)-5-{[(2R,3R,5S,6S)-2,5-Dimethyl-6-{(2E,4E)-3-Methyl-5-[(3S,4R,5R,7R,8R)-4,7,8-Trihydroxy-7-Methyl-1,6-Dioxaspiro[2.5]Oct-5-Yl]-2,4-Pentadien-1-Yl}Tetrahydro-2H-Pyran-3-Yl]Amino}-5-Oxo-3-Penten-2-Yl Acetate

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Properties Simple | Detailed

Formula C22H39NO9
IUPAC Name (3s,4r,5r,7r,8r)-7-[(1e,3e)-5-[(2s,3s,5r,6r)-5-acetamido-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4,8-dihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-5-olate dihydrate
Molecular Mass 461.546 g·mol−1
Heat of Formation -1595.6 ± 16.7 kJ·mol−1
Dipole Moment 5.55 ± 1.08 D
Volume 646.06 Å 3
Surface Area 505.36 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 0.18 ± eV
Point Group Symmetry C1
Synonyms
  • [(z,1s)-4-[[(2r,3r,5s,6s)-2,5-dimethyl-6-[(2e,4e)-3-methyl-5-[(3s,4r,5r,7r,8r)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate
  • [(z,2s)-5-[[(2r,3r,5s,6s)-2,5-dimethyl-6-[(2e,4e)-3-methyl-5-[(3s,4r,5r,7r,8r)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxo-pent-3-en-2-yl] ethanoate
  • [(z,2s)-5-[[(2r,3r,5s,6s)-2,5-dimethyl-6-[(2e,4e)-3-methyl-5-[(3s,4r,5r,7r,8r)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
  • acetic acid [(z,1s)-4-[[(2r,3r,5s,6s)-2,5-dimethyl-6-[(2e,4e)-3-methyl-5-[(3s,4r,5r,7r,8r)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]-3-tetrahydropyranyl]amino]-1-methyl-4-oxobut-2-enyl] ester
  • acetic acid [(z,1s)-4-[[(2r,3r,5s,6s)-2,5-dimethyl-6-[(2e,4e)-3-methyl-5-[(3s,4r,5r,7r,8r)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]tetrahydropyran-3-yl]amino]-4-keto-1-methyl-but-2-enyl] ester
  • fr901465
  • wb 2663c
CAS Number(s)
  • 146478-73-1
InChIKey DQTXAXNYLWRTPB-JIIHKXJQSA-N
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