Registration Dossier

Reference substances

Reference substances

IUPAC name:
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1-tert-butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Inventory

CAS number:
102772-66-7
Synonyms
Names:
Identifier:
IUPAC name
Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt (9CI)
Identifier:
other: List Number
600-349-4
Pyridinium,1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt

Molecular and structural information

Molecular formula:
C26H30N6O7S2
Molecular weight:
ca. 602.69
SMILES notation:
CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
InChl:
InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/b30-16-/t17-,21-/m1/s1
Structural formula:
Chemical structure

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