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Cefixime trihydrate

CAT: 0926-AC19857-01Size: 0.005 kgDry Ice: NoHazardous: No
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CAT#:0926-AC19857-01Size:0.005 kg
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CAS Number
125110-14-7
Synonyms
(6R,7R) -7-[[ (2Z) -2- (2-Amino-4-thiazolyl) -2-[ (carboxymethoxy) imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene- 2-carboxylic acid; FK-027; FR- 17027
MDL Number
MFCD28988592
Smiles
Nc1nc (cs1) \C (=N\OCC (=O) O) \C (=O) N[C@H]2[C@H]3SCC (=C (N3C2=O) C (=O) O) C=C
Molecular Formula
C16H15N5O7S2
Molecular Weight
453.45 g/mol
Controlled
No

Chemical Information

Cefixime Trihydrate

See also: Cefixime (broader).

CAS Number125110-14-7
PubChem CID44467542
IUPAC Name(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
Molecular FormulaC16H17N5O8S2
Molecular Weight471.5
Topological Polar Surface Area239
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity861
SMILES
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O.O
InChI
InChI=1S/C16H15N5O7S2.H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);1H2/b20-9-;/t10-,14-;/m1./s1
InChIKey
HPRLWADTNARROR-JUZDKLSSSA-N
Chemical Structure
2D Structure
2D structure of Cefixime Trihydrate
CAS: 125110-14-7
CID: 44467542
Formula: C16H17N5O8S2
MW: 471.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass471.05185486
Monoisotopic Mass471.05185486
Topological Polar Surface Area239 Ų
Heavy Atom Count31
Formal Charge0
Complexity861
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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