Rotamicillin

Base Information

• Chemical Name: Rotamicillin
• CAS No.: 55530-41-1
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.6412
• UNII: JS13873052
• DSSTox Substance ID: DTXSID80204100
• Wikidata: Q27281660
• NCI Thesaurus Code: C90913
• ChEMBL ID: CHEMBL4594218
• Mol file: 55530-41-1.mol

Synonyms:Rotamicillin;Rotamicillin [INN];Rotamicillina;Rotamicilline;Rotamicillinum;55530-41-1;UNII-JS13873052;JS13873052;(2S,5R,6R)-3,3-dimethyl-7-oxo-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-((R)-2-phenyl-2-(2-(p-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)acetamido)acetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid;SCHEMBL2110879;CHEMBL4594218;C28H31N5O5S;DTXSID80204100;C28-H31-N5-O5-S;Q27281660;(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-phenyl-2-(2-(4-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)acetamido(acetamido-4-thia-1-azabicyclo(3.2.0)heptan-2-carboxylic acid

Chemical Property of Rotamicillin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 948.2°Cat760mmHg
• Flash Point: 527.3°C
• PSA: 172.48000
• Density: 1.46g/cm³
• LogP: 2.84110
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 549.20459028
• Heavy Atom Count: 39
• Complexity: 1000

Purity/Quality:

ROTAMICILLIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C5=NCCCN5)C(=O)O)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C5=NCCCN5)C(=O)O)C