S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-Methoxytetrahydro-2H-Pyran-2-Yl]Oxy}-4-Hydroxy-6-Methoxy-2-Methyltetrahydro-2H-Pyran-3-Yl]Amino}Oxy)-4-Hydroxy-2-Methyltetrahydro-2H-Pyran-3-Yl] 4-{[(2S,3R,4R,5S,6S)-3,5-Dihydroxy-4-Methoxy-6-Methyltetrahydro-2H-Pyran-2-Yl]Oxy}-3-Iodo-5,6-Dimethoxy-2-Methylbenzenecarbothioate

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Properties Simple | Detailed

Formula C38H62IN2O17S+
IUPAC Name s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-5-[(2s,4s,5s)-5-(ethylamino)-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
Molecular Mass 977.872 g·mol−1
Heat of Formation -2806.4 ± 16.7 kJ·mol−1
Dipole Moment 2.27 ± 1.08 D
Volume 1034.8 Å 3
Surface Area 782.26 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 2.47 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-5-[(2s,4s,5s)-5-ethylamino-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester
  • 4-[[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-2-tetrahydropyranyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid s-[[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-5-[[(2s,4s,5s)-5-ethylamino-4-methoxy-2-tetrahydropyranyl]oxy]-4-hydroxy-6-methoxy-2-methyl-3-tetrahydropyranyl]amino]oxy-4-hydroxy-2-methyl-3-tetrahydropyranyl]] ester
  • s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-5-[(2s,4s,5s)-5-ethylamino-4-methoxy-oxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
  • s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-5-[(2s,4s,5s)-5-ethylamino-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
InChIKey LLRIDSCDUGRTJE-MKLYLBDDSA-N
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