(E)-casimiroedine

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IUPAC Name :(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
InChI :InChI=1/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
Std.InChI: InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
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InChIKey :CSFQQZOIHVWGMN-BBAXEOEJBJ
Std.InChIKey: CSFQQZOIHVWGMN-BBAXEOEJSA-N
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SMILES :CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3
Molar Refractivity :108.11 ± 0.5 cm3 (est)
Parachor :828.7 ± 8.0 cm3 (est)
Index of Refraction :1.631 ± 0.05 (est)
Surface Tension :55.8 ± 7.0 dyne/cm (est)
Density :1.37 ± 0.1 g/cm3 (est)
Polarizability :42.85 ± 0.5 10-24cm3 (est)