Sodium [2S-[2alpha,5alpha,6beta(S*)]]-6-[(Aminocyclohexa-1,4-Dien-1-Ylacetyl)Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
[CAS# 59446-81-0]

Identification

• Name: Sodium [2S-[2alpha,5alpha,6beta(S*)]]-6-[(Aminocyclohexa-1,4-Dien-1-Ylacetyl)Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
• Synonyms: Sodium (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; Sodium (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; Sodium (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: C₁₆H₂₁N₃NaO₄S
• Molecular Weight: 374.41
• CAS Registry Number: 59446-81-0
• EINECS: 261-765-6
• SMILES: [C@H]12SC([C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C3=CCC=CC3)C(O)=O)(C)C.[Na+]
• InChI: 1S/C16H21N3O4S.Na/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);/q;+1/t9-,10-,11+,14-;/m1./s1
• InChIKey: WQSDWKIPNYFRPW-YWUHCJSESA-N

Properties

• Boiling point: 653°C at 760 mmHg (Cal.)
• Flash point: 348.7°C (Cal.)