Epicillin
[CAS# 26774-90-3]

Identification

• Name: Epicillin
• Synonyms: (2S,5R,6R)-6-[[(2R)-2-Amino-2-(1-Cyclohexa-1,4-Dienyl)-1-Oxoethyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[[(2R)-2-Amino-2-(1-Cyclohexa-1,4-Dienyl)Acetyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[[(2R)-2-Amino-2-(1-Cyclohexa-1,4-Dienyl)Ethanoyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₆H₂₁N₃O₄S
• Molecular Weight: 351.42
• CAS Registry Number: 26774-90-3
• EINECS: 248-001-7
• SMILES: [C@@H]12N([C@H](C(C)(C)S1)C(O)=O)C(=O)[C@H]2NC([C@@H](C3=CCC=CC3)N)=O
• InChI: 1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
• InChIKey: RPBAFSBGYDKNRG-NJBDSQKTSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 653.0±55.0°C at 760 mmHg (Cal.)
• Flash point: 348.7±31.5°C (Cal.)