4-azanyl-3-[[(4S,7S,10S)-4-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-16-iodanyl-18-nitro-2,5,8-tris(oxidanylidene)-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-10-yl]carbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-azanyl-3-[[(4S,7S,10S)-4-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-16-iodanyl-18-nitro-2,5,8-tris(oxidanylidene)-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-10-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 4-amino-3-[[(4S,7S,10S)-4-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-16-iodo-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-10-carbonyl]amino]-4-oxo-butanoic acid CAS Name: 4-amino-3-[[[(4S,7S,10S)-4-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-16-iodo-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-10-yl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: 4-amino-3-[[(4S,7S,10S)-4-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-16-iodo-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-10-carbonyl]amino]-4-oxobutanoic acid Traditional Name: 4-amino-3-[[(4S,7S,10S)-7-(4-hydroxybenzyl)-16-iodo-2,5,8-triketo-4-methylol-18-nitro-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-10-carbonyl]amino]-4-keto-butyric acid Formula: C28H32IN7O11 MolecularWeight: 769.49845

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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-])CO)CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)O)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-])CO)CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)O)C(=O)N

InChI

InChI=1S/C28H32IN7O11/c29-17-10-14(36(46)47)9-16-23(17)31-7-1-2-18(26(43)33-19(24(30)41)11-22(39)40)32-27(44)20(8-13-3-5-15(38)6-4-13)34-28(45)21(12-37)35-25(16)42/h3-6,9-10,18-21,31,37-38H,1-2,7-8,11-12H2,(H2,30,41)(H,32,44)(H,33,43)(H,34,45)(H,35,42)(H,39,40)/t18-,19?,20-,21-/m0/s1