Jenicillin A
[CAS# 57607-41-7]

Identification

• Name: Jenicillin A
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-(2-Phenylethanoylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 4-Aminobenzoic Acid 2-Diethylaminoethyl Ester; (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 4-Aminobenzoic Acid 2-Diethylaminoethyl Ester; (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[(2-Phenylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₄₅H₅₆N₆O₁₀S₂
• Molecular Weight: 905.09
• CAS Registry Number: 57607-41-7
• SMILES: [C@H]12SC([C@@H](N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)C(=O)O)(C)C.[C@H]45SC([C@@H](N4C(=O)[C@H]5NC(=O)CC6=CC=CC=C6)C(=O)O)(C)C.C(OC(=O)C7=CC=C(N)C=C7)CN(CC)CC
• InChI: 1S/2C16H18N2O4S.C13H20N2O2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t2*11-,12+,14-;/m11./s1
• InChIKey: FZMRGZMPRVSKBO-ANPZCEIESA-N

Properties

• Boiling point: 663.3°C at 760 mmHg (Cal.)
• Flash point: 355°C (Cal.)