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Ceftobiprole

CAT: 0127-BUP01563-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01563-04Size:25 mg
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CAS Number
209467-52-7
Synonyms
Ro 63-9141, BAL 9141
Purity
=95%
Smiles
[H][C@]12SCC(\C=C3/CCN([C@@H]4CCNC4)C3=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\c1nsc(N)n1)C(O)=O

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
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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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A20135-100Ceftobiprole 100mg
A20135-5Ceftobiprole 5mg

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