(4S,5R,6S)-3-[3-[4-[2-[4-(2-azanyl-2-oxidanylidene-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodanyl-phenoxy]prop-1-ynyl]-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

Systemtic Name: (4S,5R,6S)-3-[3-[4-[2-[4-(2-azanyl-2-oxidanylidene-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodanyl-phenoxy]prop-1-ynyl]-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride Openeye Name: (4S,5R,6S)-3-[3-[4-[2-[4-(2-amino-2-oxo-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodo-phenoxy]prop-1-ynyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride CAS Name: (4S,5R,6S)-3-[3-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]prop-1-ynyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride IUPAC Name: (4S,5R,6S)-3-[3-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]prop-1-ynyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride Traditional Name: (4S,5R,6S)-3-[3-[4-[2-[4-(2-amino-2-keto-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodo-phenoxy]prop-1-ynyl]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride Formula: C29H36ClIN4O6 MolecularWeight: 698.97681

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1C#CCOC3=C(C=C(C=C3)CC[N+]45CC[N+](CC4)(CC5)CC(=O)N)I)C(=O)[O-])C(C)O.[Cl-]

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1C#CCOC3=C(C=C(C=C3)CC[N+]45CC[N+](CC4)(CC5)CC(=O)N)I)C(=O)[O-])[C@@H](C)O.[Cl-]

InChI

InChI=1S/C29H35IN4O6.ClH/c1-18-21(27(29(38)39)32-26(18)25(19(2)35)28(32)37)4-3-15-40-23-6-5-20(16-22(23)30)7-8-33-9-12-34(13-10-33,14-11-33)17-24(31)36;/h5-6,16,18-19,25-26,35H,7-15,17H2,1-2H3,(H-2,31,36,38,39);1H/t18-,19+,25+,26+,33?,34?;/m0./s1