Deacetylcephalosporin C
[CAS# 1476-46-6]

Identification

• Name: Deacetylcephalosporin C
• Synonyms: (6R,7R)-7-[[(5R)-5-Amino-6-Hydroxy-6-Oxo-Hexanoyl]Amino]-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-7-[[(5R)-5-Amino-6-Hydroxy-1,6-Dioxohexyl]Amino]-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-7-[[(5R)-5-Amino-6-Hydroxy-6-Keto-Hexanoyl]Amino]-8-Keto-3-Methylol-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₁₄H₁₉N₃O₇S
• Molecular Weight: 373.38
• CAS Registry Number: 1476-46-6
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(=O)O)C(=O)O)CO
• InChI: 1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1
• InChIKey: XWCFYHBHOFBVIV-JWKOBGCHSA-N

Properties

• Density: 1.633g/cm³ (Cal.)
• Boiling point: 862.816°C at 760 mmHg (Cal.)
• Flash point: 475.614°C (Cal.)