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Flucloxacillin EP Impurity E

CAT: 1596-AR-F10252-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F10252-04Size:100 Units
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CAS Number
2924817-37-6
Synonyms
(2S,5R,6R) -6- ((2S,5R,6R) -6- (3- (2-chloro-6-fluorophenyl) -5-methylisoxazole-4-carboxamido) -3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamido) -3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Formula
C27H27ClFN5O7S2
Molecular Weight
652.11
API Name
Flucloxacillin

Chemical Information

6-APA Flucloxacillin
CAS Number2924817-37-6
PubChem CID125283434
IUPAC Name(2S,5R,6R)-6-[[(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC27H27ClFN5O7S2
Molecular Weight652.1
XLogP2.5
Topological Polar Surface Area213
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1260
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O
InChI
InChI=1S/C27H27ClFN5O7S2/c1-9-12(14(32-41-9)13-10(28)7-6-8-11(13)29)19(35)30-15-21(37)33-17(26(2,3)42-23(15)33)20(36)31-16-22(38)34-18(25(39)40)27(4,5)43-24(16)34/h6-8,15-18,23-24H,1-5H3,(H,30,35)(H,31,36)(H,39,40)/t15-,16-,17+,18+,23-,24-/m1/s1
InChIKey
VEFFBSLINBSZNK-VTPJZENASA-N
Chemical Structure
2D Structure
2D structure of 6-APA Flucloxacillin
CAS: 2924817-37-6
CID: 125283434
Formula: C27H27ClFN5O7S2
MW: 652.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.1
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass651.1024464
Monoisotopic Mass651.1024464
Topological Polar Surface Area213 Ų
Heavy Atom Count43
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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