3-[2-[3-[(2,4-Dihydroxy-3,3-Dimethyl-Butanoyl)Amino]Propanoylamino]Ethylsulfanyl]-7-Oxo-6-(1-Sulfooxyethyl)-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid
[CAS# 82475-09-0]

Identification

• Name: 3-[2-[3-[(2,4-Dihydroxy-3,3-Dimethyl-Butanoyl)Amino]Propanoylamino]Ethylsulfanyl]-7-Oxo-6-(1-Sulfooxyethyl)-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid
• Synonyms: 3-[2-[3-[(2,4-Dihydroxy-3,3-Dimethyl-Butanoyl)Amino]Propanoylamino]Ethylsulfanyl]-7-Oxo-6-(1-Sulfooxyethyl)-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid; 3-[2-[[3-[(2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)Amino]-1-Oxopropyl]Amino]Ethylthio]-7-Oxo-6-(1-Sulfooxyethyl)-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid; 3-[2-[3-[(2,4-Dihydroxy-3,3-Dimethyl-Butanoyl)Amino]Propanoylamino]Ethylthio]-7-Keto-6-(1-Sulfoxyethyl)-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₂₀H₃₁N₃O₁₁S₂
• Molecular Weight: 553.60
• CAS Registry Number: 82475-09-0
• SMILES: C(SC2=C(N1C(C(C1=O)C(O[S](=O)(=O)O)C)C2)C(=O)O)CNC(=O)CCNC(=O)C(O)C(CO)(C)C
• InChI: 1S/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)
• InChIKey: GRWWKENHBQJAML-UHFFFAOYSA-N

Properties

• Density: 1.57g/cm³ (Cal.)