(2S,5R,6R)-6-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid

Systemtic Name: (2S,5R,6R)-6-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid Openeye Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid CAS Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid IUPAC Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid Traditional Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid Formula: C55H54N6O16S2 MolecularWeight: 1119.17786

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

InChI

InChI=1S/C23H16O6.2C16H19N3O5S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t;2*9?,10-,11+,14-/m.11/s1