Rotamicillin
[CAS# 55530-41-1]

Identification

• Name: Rotamicillin
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[[(2R)-1-Oxo-2-[[1-Oxo-2-[4-(1,4,5,6-Tetrahydropyrimidin-2-Yl)Phenyl]Ethyl]Amino]-2-Phenylethyl]Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[[(2R)-2-Phenyl-2-[[2-[4-(1,4,5,6-Tetrahydropyrimidin-2-Yl)Phenyl]Acetyl]Amino]Acetyl]Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[[(2R)-2-Phenyl-2-[2-[4-(1,4,5,6-Tetrahydropyrimidin-2-Yl)Phenyl]Ethanoylamino]Ethanoyl]Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₂₈H₃₁N₅O₅S
• Molecular Weight: 549.64
• CAS Registry Number: 55530-41-1
• SMILES: [C@@H]12N([C@@H](C(O)=O)C(S1)(C)C)C(=O)[C@H]2NC([C@@H](C3=CC=CC=C3)NC(CC5=CC=C(C4=NCCCN4)C=C5)=O)=O
• InChI: 1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1
• InChIKey: PXNNCSKFUDOUJS-ZUVQJFRASA-N

Properties

• Density: 1.469g/cm³ (Cal.)
• Boiling point: 948.206°C at 760 mmHg (Cal.)
• Flash point: 527.256°C (Cal.)