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Ceftobiprole

CAT: 0013-GTR19156446-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156446-05Size:10 mg
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Description
Ceftobiprole is a broad-spectrum cephalosporin with activity against Methicillin-resistant staphylococcus aureus (MRSA; MIC90: 2 μg/mL) .
CAS Number
209467-52-7
Product Name Alternative
Ro 63-9141 | BAL 9141
Purity
>98% (HPLC)
Solubility
DMSO:5 mg/mL (9.35 mM; Need ultrasonic)
Smiles
Nc1nc (/C (/C (N[C@H] ([C@@H]2SCC (/C=C (\CCN3[C@@H]4CNCC4) /C3=O) =C (C (O) =O) N22) C2=O) =O) =N/O) ns1
Molecular Formula
C20H22N8O6S2
Molecular Weight
534.57
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Ceftobiprole

Ceftobiprole is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.

CAS Number209467-52-7
PubChem CID135413542
IUPAC Name(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC20H22N8O6S2
Molecular Weight534.6
XLogP-2.4
Topological Polar Surface Area257
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity1100
SMILES
C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=O
InChI
InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
InChIKey
VOAZJEPQLGBXGO-SDAWRPRTSA-N
Chemical Structure
2D Structure
2D structure of Ceftobiprole
CAS: 209467-52-7
CID: 135413542
Formula: C20H22N8O6S2
MW: 534.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.6
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass534.11037280
Monoisotopic Mass534.11037280
Topological Polar Surface Area257 Ų
Heavy Atom Count36
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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