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Cefoperazone Dihydrate

CAT: 0572-TRC-C242905-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C242905-25MGSize:25 mg
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CAS Number
113826-44-1
Synonyms
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, hydrate (1:2), (6R,7R)-; 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, dihydrate, [6R-[6α,7β(R*)]]- (9CI); Cefoperazone dihydrate
Hazard Statement
No Data Available
Smiles
O.O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
Molecular Formula
C25 H27 N9 O8 S2 . 2 H2 O
Molecular Weight
681.7
InChI
InChI=1S/C25H27N9O8S2.2H2O/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);2*1H2/t15-,16-,22-;;/m1../s1
Additionnal Information
IUPAC name: (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate

Chemical Information

Cefoperazone Dihydrate
CAS Number113826-44-1
PubChem CID6420003
IUPAC Name(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
Molecular FormulaC25H31N9O10S2
Molecular Weight681.7
Topological Polar Surface Area273
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1250
SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O.O.O
InChI
InChI=1S/C25H27N9O8S2.2H2O/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);2*1H2/t15-,16-,22-;;/m1../s1
InChIKey
OMYIZCZQILAOGB-BYLXUVCXSA-N
Chemical Structure
2D Structure
2D structure of Cefoperazone Dihydrate
CAS: 113826-44-1
CID: 6420003
Formula: C25H31N9O10S2
MW: 681.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass681.16353057
Monoisotopic Mass681.16353057
Topological Polar Surface Area273 Ų
Heavy Atom Count46
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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