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CS 461

CAT: 0931-T31104Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31104Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115948-58-8
Target
Others
Related Pathways
Others
Bioactivity
CS 461 is a cephalosporin antibiotic that has shown effective antimicrobial activity against a variety of bacteria in vitro and in vivo.
Smiles
OS([O-])(=O)=O.[H][C@]12SCC(C[n+]3csc(CCO)c3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Molecular Formula
C20H24N6O10S4
Molecular Weight
636.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CS-461

structure given in first source

CAS Number115948-58-8
PubChem CID9577436
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
Molecular FormulaC20H24N6O10S4
Molecular Weight636.7
Topological Polar Surface Area339
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity1010
SMILES
CC1=C(SC=[N+]1CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O)CCO.OS(=O)(=O)[O-]
InChI
InChI=1S/C20H22N6O6S3.H2O4S/c1-9-12(3-4-27)35-8-25(9)5-10-6-33-18-14(17(29)26(18)15(10)19(30)31)23-16(28)13(24-32-2)11-7-34-20(21)22-11;1-5(2,3)4/h7-8,14,18,27H,3-6H2,1-2H3,(H3-,21,22,23,28,30,31);(H2,1,2,3,4)/b24-13+;/t14-,18-;/m1./s1
InChIKey
WNNXOUAREUXOEN-CZFAVYDOSA-N
Chemical Structure
2D Structure
2D structure of CS-461
CAS: 115948-58-8
CID: 9577436
Formula: C20H24N6O10S4
MW: 636.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight636.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass636.04367568
Monoisotopic Mass636.04367568
Topological Polar Surface Area339 Ų
Heavy Atom Count40
Formal Charge0
Complexity1010
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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