Calcium (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(2-Phenoxyacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
[CAS# 147-48-8]

Identification

• Name: Calcium (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(2-Phenoxyacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
• Synonyms: Calcium (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenoxyethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate; Calcium (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[(2-Phenoxyacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate; Calcium (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-(2-Phenoxyethanoylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
• Molecular Formula: C₃₂H₃₄CaN₄O₁₀S₂
• Molecular Weight: 738.84
• CAS Registry Number: 147-48-8
• EINECS: 205-689-3
• SMILES: [C@H]12SC([C@@H](N1C(=O)[C@H]2NC(=O)COC3=CC=CC=C3)C([O-])=O)(C)C.[C@H]45SC([C@@H](N4C(=O)[C@H]5NC(=O)COC6=CC=CC=C6)C([O-])=O)(C)C.[Ca++]
• InChI: 1S/2C16H18N2O5S.Ca/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;;+2/p-2/t2*11-,12+,14-;/m11./s1
• InChIKey: NPTZOUGIOYWQFI-ANPZCEIESA-L

Properties

• Boiling point: 681.4°C at 760 mmHg (Cal.)
• Flash point: 365.9°C (Cal.)