3-[(4S,7R,10S)-10-aminocarbonyl-7-(2-azanyl-2-oxidanylidene-ethyl)-16-iodanyl-18-nitro-2,5,8-tris(oxidanylidene)-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]propanoic acid

Systemtic Name: 3-[(4S,7R,10S)-10-aminocarbonyl-7-(2-azanyl-2-oxidanylidene-ethyl)-16-iodanyl-18-nitro-2,5,8-tris(oxidanylidene)-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]propanoic acid Openeye Name: 3-[(4S,7R,10S)-7-(2-amino-2-oxo-ethyl)-10-carbamoyl-16-iodo-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]propanoic acid CAS Name: 3-[(4S,7R,10S)-7-(2-amino-2-oxoethyl)-10-carbamoyl-16-iodo-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]propanoic acid IUPAC Name: 3-[(4S,7R,10S)-7-(2-amino-2-oxoethyl)-10-carbamoyl-16-iodo-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]propanoic acid Traditional Name: 3-[(4S,7R,10S)-7-(2-amino-2-keto-ethyl)-10-carbamoyl-16-iodo-2,5,8-triketo-18-nitro-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]propionic acid Formula: C21H26IN7O9 MolecularWeight: 647.37711

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(NC(=O)C(NC(=O)C(NC(=O)C2=CC(=CC(=C2NC1)I)[N+](=O)[O-])CCC(=O)O)CC(=O)N)C(=O)N

Isomeric SMILES

C1C[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C2=CC(=CC(=C2NC1)I)[N+](=O)[O-])CCC(=O)O)CC(=O)N)C(=O)N

InChI

InChI=1S/C21H26IN7O9/c22-11-7-9(29(37)38)6-10-17(11)25-5-1-2-12(18(24)33)26-21(36)14(8-15(23)30)28-20(35)13(27-19(10)34)3-4-16(31)32/h6-7,12-14,25H,1-5,8H2,(H2,23,30)(H2,24,33)(H,26,36)(H,27,34)(H,28,35)(H,31,32)/t12-,13-,14+/m0/s1