(2R,3R,6R,7R)-7-[(5-Amino-6-Hydroxy-6-Oxohexanoyl)Amino]-3-Hydroxy-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylic Acid
[CAS# 79495-65-1]

Identification

• Name: (2R,3R,6R,7R)-7-[(5-Amino-6-Hydroxy-6-Oxohexanoyl)Amino]-3-Hydroxy-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylic Acid
• Synonyms: (2R,3R,6R,7R)-7-[(5-Amino-6-Hydroxy-6-Oxo-Hexanoyl)Amino]-3-Hydroxy-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylic Acid; (2R,3R,6R,7R)-7-[(5-Amino-6-Hydroxy-1,6-Dioxohexyl)Amino]-3-Hydroxy-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylic Acid; (2R,3R,6R,7R)-7-[(5-Amino-6-Hydroxy-6-Keto-Hexanoyl)Amino]-3-Hydroxy-8-Keto-3-Methyl-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylic Acid
• Molecular Formula: C₁₄H₂₁N₃O₇S
• Molecular Weight: 375.40
• CAS Registry Number: 79495-65-1
• SMILES: [C@H]1(N2[C@H](SC[C@]1(C)O)[C@@H](C2=O)NC(CCCC(C(=O)O)N)=O)C(=O)O
• InChI: 1S/C14H21N3O7S/c1-14(24)5-25-11-8(10(19)17(11)9(14)13(22)23)16-7(18)4-2-3-6(15)12(20)21/h6,8-9,11,24H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t6?,8-,9+,11-,14+/m1/s1
• InChIKey: POTUNBCUZGHTHK-ZMLOIDLRSA-N

Properties

• Density: 1.586g/cm³ (Cal.)
• Boiling point: 807.013°C at 760 mmHg (Cal.)
• Flash point: 441.865°C (Cal.)