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Ro 14-1761

CAT: 0804-HY-129691Size: 1 EachDry Ice: NoHazardous: No
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Description
Ro 14-1761 is a third-generation cephalosporin with antibacterial activity[1].
CAS Number
82502-19-0
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ro-14-1761.html
Smiles
O=C(C(N12)=C(CSC(N(C)NC3=O)=NC3=O)CS[C@]2([H])[C@H](NC(/C(C4=CSC(N)=N4)=N\O)=O)C1=O)O
Molecular Formula
C17H16N8O7S3
Molecular Weight
540.55
References & Citations
[1]Jordan J C, et al. Determination of Ro 14-1761, a new third-generation cephalosporin, in the plasma and milk of cattle by column switching high-performance liquid chromatography[J]. Journal of Chromatography A, 1986, 362: 263-273.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ro 14-1761

structure given in first source

CAS Number82502-19-0
PubChem CID9576925
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC17H16N8O7S3
Molecular Weight540.6
XLogP-1
Topological Polar Surface Area299
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity1100
SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/O)/C4=CSC(=N4)N)SC2)C(=O)O
InChI
InChI=1S/C17H16N8O7S3/c1-24-17(21-11(27)12(28)22-24)35-3-5-2-33-14-8(13(29)25(14)9(5)15(30)31)20-10(26)7(23-32)6-4-34-16(18)19-6/h4,8,14,32H,2-3H2,1H3,(H2,18,19)(H,20,26)(H,22,28)(H,30,31)/b23-7+/t8-,14-/m1/s1
InChIKey
CQASEDVHBMUKRS-KNOIRBCASA-N
Chemical Structure
2D Structure
2D structure of Ro 14-1761
CAS: 82502-19-0
CID: 9576925
Formula: C17H16N8O7S3
MW: 540.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.6
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass540.03040840
Monoisotopic Mass540.03040840
Topological Polar Surface Area299 Ų
Heavy Atom Count35
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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