{
"ark": "ark:/c7614/q44f1n50p",
"cas": "119783-91-4",
"chemspider_id": 130382,
"doi": "10.17614/Q44F1N50P",
"elements": [
"H",
"C",
"N",
"O",
"F"
],
"exact mass": 554.3075552060012,
"formula": "C22H43FN6O9",
"inchi": "InChI=1S/C22H43FN6O9/c23-14-18(37-21-9(26)2-1-8(6-25)35-21)10(27)5-11(29-20(34)12(31)3-4-24)19(14)38-22-17(33)15(28)16(32)13(7-30)36-22/h8-19,21-22,30-33H,1-7,24-28H2,(H,29,34)/t8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18+,19-,21+,22+/m0/s1",
"inchikey": "ZJNVEFMFKDNZMU-VGBYYLGDSA-N",
"iupac_name": "(2R,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-4-amino-2-fluoro-3-[[(2R,3R,6S)-3-λ1-azanyl-6-(λ1-azanylmethyl)-2,3,4,6-tetrahydropyran-2-yl]oxy]-6-[[(2S)-4-λ1-azanyl-2-oxido-butanoyl]amino]cyclohexoxy]-4-λ1-azanyl-6-(oxidomethyl)tetrahydropyran-3,5-diolate",
"molecular mass": 554.6100231999981,
"name": "(2s)-4-amino-n-{(1r,2s,3s,4r,5s)-5-amino-2-[(3-amino-3-deoxy-alpha-d-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl)oxy]-3-fluorocyclohexyl}-2-hydroxybutanamide",
"pm7": {
"alpha": [
"362.008819",
"3.980236",
"9.264826",
"3.980236",
"359.858340",
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"-8.806308",
"329.855880"
],
"dipole": [
"-0.913",
"1.381",
"-1.956"
],
"dipoleMoment": 2.5620000000000003,
"heatOfFormation": -1950.18127,
"homo": -9.34,
"lumo": 1.023,
"orbitals": [
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"3.01214",
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],
"polarizability": 51.948107,
"rotational": [
"0.00335138",
"0.00218597",
"0.00143386"
],
"surfaceArea": 498.5,
"volume": 648.15
},
"pointGroup": "C1",
"pubchem_cid": 147881,
"shortdoi": "10/f3cmsx",
"smiles": "NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)F)O[C@H]1O[C@H](CN)CC[C@H]1N)O",
"synonyms": [
"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,6s)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2r,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-fluoro-cyclohexyl]-2-hydroxy-butanamide",
"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,6s)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2r,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-fluorocyclohexyl]-2-hydroxybutanamide",
"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,6s)-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-2-[(2r,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-fluoro-cyclohexyl]-2-hydroxy-butanamide",
"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,6s)-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-2-[(2r,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-fluoro-cyclohexyl]-2-hydroxy-butyramide",
"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[[(2r,3r,6s)-3-amino-6-(aminomethyl)-2-tetrahydropyranyl]oxy]-2-[[(2r,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-fluorocyclohexyl]-2-hydroxybutanamide",
"(s)-o-3-amino-3-deoxy-alpha-d-glucopyranosyl-(1-6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl-(1-4))-n1-(4-amino-2-hydroxy-1-oxobutyl)-2,5-dideoxy-5-fluoro-d-streptamine",
"5-deoxy-5-epi-5-fluoro-arbekacin",
"5-deoxy-5-fluoroarbekacin",
"d-streptamine, o-3-amino-3-deoxy-alpha-d-glucopyranosyl-(1-6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl-(1-4))-n1-(4-amino-2-hydroxy-1-oxobutyl)-2,5-dideoxy-5-fluoro-, (s)-"
],
"tags": [
"hydrophilic",
"amide",
"alkyl",
"acetal",
"alkyl_halide",
"halide",
"donor",
"ring",
"ether",
"carbonyl"
],
"wiki": ""
}