Methyl (2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-4-(2-{[2-(1H-Indol-3-Yl)Ethyl]Amino}Ethyl)-3-Vinyl-3,4-Dihydro-2H-Pyran-5-Carboxylate

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Properties Simple | Detailed

Formula C27H36N2O9
IUPAC Name methyl (2s,3r,4s)-4-[2-(2-indol-1-ium-7a-ylium-3-ylethylamino)ethyl]-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2h-pyran-5-carboxylate
Molecular Mass 532.583 g·mol−1
Heat of Formation -1386.6 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 630.88 Å 3
Surface Area 531.28 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5r,6s)-4-[2-[2-(1h-indol-3-yl)ethylamino]ethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4h-pyran-3-carboxylic acid methyl ester
  • (4s,5r,6s)-4-[2-[2-(1h-indol-3-yl)ethylamino]ethyl]-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4h-pyran-3-carboxylic acid methyl ester
  • methyl (4s,5r,6s)-4-[2-[2-(1h-indol-3-yl)ethylamino]ethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4h-pyran-3-carboxylate
  • methyl (4s,5r,6s)-5-ethenyl-4-[2-[2-(1h-indol-3-yl)ethylamino]ethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4h-pyran-3-carboxylate
InChIKey MYFRJCYMRYXZQB-JVARDMDOSA-N
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