[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,4-dinitro-5-phenylazanyl-phenyl)sulfanyl-oxan-2-yl]methyl ethanoate

Systemtic Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,4-dinitro-5-phenylazanyl-phenyl)sulfanyl-oxan-2-yl]methyl ethanoate Openeye Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetoxy-6-(5-anilino-2,4-dinitro-phenyl)sulfanyl-tetrahydropyran-2-yl]methyl acetate CAS Name: acetic acid [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-anilino-2,4-dinitrophenyl)thio]-2-oxanyl]methyl ester IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-anilino-2,4-dinitrophenyl)sulfanyloxan-2-yl]methyl acetate Traditional Name: acetic acid [(2R,3S,4S,5R,6S)-3,4,5-triacetoxy-6-[(5-anilino-2,4-dinitro-phenyl)thio]tetrahydropyran-2-yl]methyl ester Formula: C26H27N3O13S MolecularWeight: 621.56988

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)SC2=C(C=C(C(=C2)NC3=CC=CC=C3)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC2=C(C=C(C(=C2)NC3=CC=CC=C3)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H27N3O13S/c1-13(30)38-12-21-23(39-14(2)31)24(40-15(3)32)25(41-16(4)33)26(42-21)43-22-10-18(27-17-8-6-5-7-9-17)19(28(34)35)11-20(22)29(36)37/h5-11,21,23-27H,12H2,1-4H3/t21-,23+,24+,25-,26+/m1/s1