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Norfloxacin-acyl-(beta)-glucuronide

CAT: 0572-TRC-N681015-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N681015-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1260617-45-5
Hazard Statement
No Data Available
Smiles
CCN1C=C(C(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(=O)O)C(=O)c3cc(F)c(cc13)N4CCNCC4
Molecular Formula
C22 H26 F N3 O9
Molecular Weight
495.455
InChI
InChI=1S/C22H26FN3O9/c1-2-25-9-11(21(33)35-22-18(30)16(28)17(29)19(34-22)20(31)32)15(27)10-7-12(23)14(8-13(10)25)26-5-3-24-4-6-26/h7-9,16-19,22,24,28-30H,2-6H2,1H3,(H,31,32)/t16?,17-,18?,19?,22-/m0/s1
Additionnal Information
IUPAC name: (3S,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Norfloxacin-acyl-beta-glucuronide
CAS Number1260617-45-5
PubChem CID129627408
IUPAC Name(3S,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC22H26FN3O9
Molecular Weight495.5
XLogP-3.1
Topological Polar Surface Area169
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity867
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O[C@H]4C(C([C@@H](C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H26FN3O9/c1-2-25-9-11(21(33)35-22-18(30)16(28)17(29)19(34-22)20(31)32)15(27)10-7-12(23)14(8-13(10)25)26-5-3-24-4-6-26/h7-9,16-19,22,24,28-30H,2-6H2,1H3,(H,31,32)/t16?,17-,18?,19?,22-/m0/s1
InChIKey
RMLYVRIJIHTYFC-NTPAUZPOSA-N
Chemical Structure
2D Structure
2D structure of Norfloxacin-acyl-beta-glucuronide
CAS: 1260617-45-5
CID: 129627408
Formula: C22H26FN3O9
MW: 495.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.5
XLogP3-3.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass495.16530758
Monoisotopic Mass495.16530758
Topological Polar Surface Area169 Ų
Heavy Atom Count35
Formal Charge0
Complexity867
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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