(2S)-1-[(2S)-2-methyl-3-(2-methyl-8-nitrooxy-4-oxidanylidene-octanoyl)sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-methyl-3-(2-methyl-8-nitrooxy-4-oxidanylidene-octanoyl)sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-methyl-3-(2-methyl-8-nitrooxy-4-oxo-octanoyl)sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-methyl-3-[(2-methyl-8-nitrooxy-1,4-dioxooctyl)thio]-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-methyl-3-(2-methyl-8-nitrooxy-4-oxooctanoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-3-[(4-keto-2-methyl-8-nitrooxy-octanoyl)thio]-2-methyl-propanoyl]proline Formula: C18H28N2O8S MolecularWeight: 432.48852

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)CCCCO[N+](=O)[O-])C(=O)SCC(C)C(=O)N1CCCC1C(=O)O

Isomeric SMILES

C[C@H](CSC(=O)C(C)CC(=O)CCCCO[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)O

InChI

InChI=1S/C18H28N2O8S/c1-12(10-14(21)6-3-4-9-28-20(26)27)18(25)29-11-13(2)16(22)19-8-5-7-15(19)17(23)24/h12-13,15H,3-11H2,1-2H3,(H,23,24)/t12?,13-,15+/m1/s1