(4R,5S,6S)-3-[(3S,5S)-5-[(4,4-dimethyl-2-oxidanylidene-piperazin-4-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: (4R,5S,6S)-3-[(3S,5S)-5-[(4,4-dimethyl-2-oxidanylidene-piperazin-4-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: (4R,5S,6S)-3-[(3S,5S)-5-[(4,4-dimethyl-2-oxo-piperazin-4-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: (4R,5S,6S)-3-[[(3S,5S)-5-[(4,4-dimethyl-2-oxo-1-piperazin-4-iumyl)methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(4,4-dimethyl-2-oxopiperazin-4-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-7-keto-3-[[(3S,5S)-5-[(2-keto-4,4-dimethyl-piperazin-4-ium-1-yl)methyl]pyrrolidin-3-yl]thio]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C21H33N4O5S+ MolecularWeight: 453.57552

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CN4CC[N+](CC4=O)(C)C)C(=O)O)C(C)O

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CN4CC[N+](CC4=O)(C)C)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C21H32N4O5S/c1-11-17-16(12(2)26)20(28)24(17)18(21(29)30)19(11)31-14-7-13(22-8-14)9-23-5-6-25(3,4)10-15(23)27/h11-14,16-17,22,26H,5-10H2,1-4H3/p+1/t11-,12-,13+,14+,16-,17-/m1/s1