2-[(E)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoyl]oxypropanoic acid

Systemtic Name: 2-[(E)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoyl]oxypropanoic acid Openeye Name: 2-[(E)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoyl]oxypropanoic acid CAS Name: 2-[(E)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxy-1-oxohexoxy)-1-oxo-2-phenylbut-2-enoxy]propanoic acid IUPAC Name: 2-[(E)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenylbut-2-enoyl]oxypropanoic acid Traditional Name: 2-[(E)-3-(4-mesylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoyl]oxypropionic acid Formula: C26H29NO11S MolecularWeight: 563.57356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)OC(=O)C(=C(COC(=O)CCCCCO[N+](=O)[O-])C1=CC=C(C=C1)S(=O)(=O)C)C2=CC=CC=C2

Isomeric SMILES

CC(C(=O)O)OC(=O)/C(=C(/COC(=O)CCCCCO[N+](=O)[O-])\C1=CC=C(C=C1)S(=O)(=O)C)/C2=CC=CC=C2

InChI

InChI=1S/C26H29NO11S/c1-18(25(29)30)38-26(31)24(20-9-5-3-6-10-20)22(19-12-14-21(15-13-19)39(2,34)35)17-36-23(28)11-7-4-8-16-37-27(32)33/h3,5-6,9-10,12-15,18H,4,7-8,11,16-17H2,1-2H3,(H,29,30)/b24-22-