(1Xi)-6-O-Acetyl-1-(4-Amino-3-Carboxy-1-Hydroxy-2,5-Dioxo-3-Cyclohexen-1-Yl)-1,5-Anhydro-3-O-(2,6-Dideoxy-3-O-Methyl-α-D-Lyxo-Hexopyranosyl)-4-O-[(2Z)-2-Isothiocyanato-2-Butenoyl]-D-Allitol
Properties
| Property | Value |
|---|---|
| Formula | C27H34N2O15S |
| IUPAC Name | (5s)-5-[(2r,3r,4s,5r,6r)-6-(acetoxymethyl)-3-hydroxy-4-[(2r,4r,5s,6r)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(z)-2-isothiocyanatobut-2-enoyl]oxy-tetrahydropyran-2-yl]-2-amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid |
| Molecular Mass | 658.628 g·mol−1 |
| Heat of Formation | -2382.1 ± 16.7 kJ·mol−1 |
| Dipole Moment | 8.68 ± 1.08 D |
| Volume | 725.34 Å 3 |
| Surface Area | 519.74 Å 2 |
| HOMO Energy | -9.08 ± 0.55 eV |
| LUMO Energy | -1.38 ± eV |
| Point Group Symmetry | C1 |
| InChIKey | HYYDZRXDSYTIEH-IMPMCFAGSA-N |
| QR Code | Generate QR Code |
| Links | PubChem ChemSpider |
| DOI | |
| Downloads | Get JSON data Get MOL2 data Get SVG Image |
| Elements | H S C O N |