(1S)-6-O-Acetyl-3-O-[(4Xi)-4-C-Acetyl-2,6-Dideoxy-3-O-Methyl-α-L-Threo-Hexopyranosyl]-1-[(1R)-4-Amino-3-Carboxy-1-Hydroxy-2,5-Dioxo-3-Cyclohexen-1-Yl]-1,5-Anhydro-4-O-[(2Z)-2-Isothiocyanato-2-Butenoyl]-D-Allitol
Properties
| Property | Value |
|---|---|
| Formula | C29H36N2O16S |
| IUPAC Name | (5r)-5-[(2s,3r,4s,5r,6r)-6-(acetoxymethyl)-4-[(2r,4s,5r,6s)-5-acetyl-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(z)-2-isothiocyanatobut-2-enoyl]oxy-tetrahydropyran-2-yl]-2-amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid |
| Molecular Mass | 700.665 g·mol−1 |
| Heat of Formation | -2613.8 ± 16.7 kJ·mol−1 |
| Dipole Moment | 7.74 ± 1.08 D |
| Volume | 762.72 Å 3 |
| Surface Area | 538.02 Å 2 |
| HOMO Energy | -9.05 ± 0.55 eV |
| LUMO Energy | -1.23 ± eV |
| Point Group Symmetry | C1 |
| InChIKey | ZIOGVGDMWOZVBR-GCMJFPOJSA-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 |