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Di(cefuroxime Ethyl) Ether

CAT: 0572-TRC-D431300-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D431300-5MGSize:5 mg
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CAS Number
1202925-10-7
Synonyms
Di(cefuroxime Ethyl) Ether; 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-furanyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, 2,2'-(oxydiethylidene) ester, (6R,6'R,7R,7'R)-; 1-[1-[(6R,7R)-3-(Carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-
Hazard Statement
No Data Available
Smiles
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(C)OC(=O)C3=C(COC(=O)N)CS[C@@H]4[C@H](NC(=O)\C(=N/OC)\c5occc5)C(=O)N34)COC(=O)N)\c6occc6
Molecular Formula
C36 H38 N8 O17 S2
Molecular Weight
918.86
InChI
InChI=1S/C36H38N8O17S2/c1-15(60-33(49)25-17(11-57-35(37)51)13-62-31-23(29(47)43(25)31)39-27(45)21(41-53-3)19-7-5-9-55-19)59-16(2)61-34(50)26-18(12-58-36(38)52)14-63-32-24(30(48)44(26)32)40-28(46)22(42-54-4)20-8-6-10-56-20/h5-10,15-16,23-24,31-32H,11-14H2,
Additionnal Information
IUPAC name: 1-[1-[(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyethoxy]ethyl (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1
Shipping Conditions
Room Temperature

Chemical Information

Di(cefuroxime Ethyl) Ether
CAS Number1202925-10-7
PubChem CID131667527
IUPAC Name1-[1-[(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyethoxy]ethyl (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC36H38N8O17S2
Molecular Weight918.9
XLogP1.1
Topological Polar Surface Area385
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count21
Rotatable Bond Count22
Heavy Atom Count63
Formal Charge0
Complexity1880
SMILES
CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N)OC(OC(=O)C4=C(CS[C@H]5N4C(=O)[C@H]5NC(=O)/C(=N\OC)/C6=CC=CO6)COC(=O)N)C
InChI
InChI=1S/C36H38N8O17S2/c1-15(60-33(49)25-17(11-57-35(37)51)13-62-31-23(29(47)43(25)31)39-27(45)21(41-53-3)19-7-5-9-55-19)59-16(2)61-34(50)26-18(12-58-36(38)52)14-63-32-24(30(48)44(26)32)40-28(46)22(42-54-4)20-8-6-10-56-20/h5-10,15-16,23-24,31-32H,11-14H2,1-4H3,(H2,37,51)(H2,38,52)(H,39,45)(H,40,46)/b41-21-,42-22-/t15?,16?,23-,24-,31-,32-/m1/s1
InChIKey
DZQZJSJRFYIIOK-IQJFPHHVSA-N
Chemical Structure
2D Structure
2D structure of Di(cefuroxime Ethyl) Ether
CAS: 1202925-10-7
CID: 131667527
Formula: C36H38N8O17S2
MW: 918.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight918.9
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count21
Rotatable Bond Count22
Exact Mass918.17963412
Monoisotopic Mass918.17963412
Topological Polar Surface Area385 Ų
Heavy Atom Count63
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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