(6R,7R)-7-[(5,6-Dihydroxy-1,6-dioxohexyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
[CAS# 85416-37-1]

Identification

• Name: (6R,7R)-7-[(5,6-Dihydroxy-1,6-dioxohexyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• Synonyms: (6R,7R)-7-[(5,6-Dihydroxy-6-Oxo-Hexanoyl)Amino]-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-7-[(5,6-Dihydroxy-1,6-Dioxohexyl)Amino]-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-7-[(5,6-Dihydroxy-6-Keto-Hexanoyl)Amino]-8-Keto-3-Methylol-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₁₄H₁₈N₂O₈S
• Molecular Weight: 374.36
• CAS Registry Number: 85416-37-1
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)CCCC(O)C(=O)O)C(=O)O)CO
• InChI: 1S/C14H18N2O8S/c17-4-6-5-25-12-9(11(20)16(12)10(6)14(23)24)15-8(19)3-1-2-7(18)13(21)22/h7,9,12,17-18H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/t7?,9-,12-/m1/s1
• InChIKey: ZUIQRUZRRLGKCT-XTOKZYMASA-N

Properties

• Density: 1.683g/cm³ (Cal.)
• Boiling point: 900.253°C at 760 mmHg (Cal.)
• Flash point: 498.255°C (Cal.)