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delta2-Cefditoren Pivoxil

CAT: 0572-TRC-C242705-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C242705-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148774-47-4
Synonyms
(6R,7R)-7-[[(2Z)-(2-Amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic Acid (2,2-Dimethyl-1-oxopropoxy)methyl Ester;
Hazard Statement
No Data Available
Smiles
[H][C@]12N(C(C(/C=C\C3=C(C)N=CS3)=CS2)C(OCOC(C(C)(C)C)=O)=O)C([C@H]1NC(/C(C4=CSC(N)=N4)=N\OC)=O)=O
Molecular Formula
C25H28N6O7S3
Molecular Weight
620.71
InChI
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-10,17-18,21H,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,18?,21-/m1/s1
Shipping Conditions
Room Temperature

Chemical Information

Delta2-Cefditoren Pivoxil
CAS Number148774-47-4
PubChem CID131667385
IUPAC Name2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
Molecular FormulaC25H28N6O7S3
Molecular Weight620.7
XLogP3.6
Topological Polar Surface Area257
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity1140
SMILES
CC1=C(SC=N1)/C=C\C2=CS[C@@H]3[C@@H](C(=O)N3C2C(=O)OCOC(=O)C(C)(C)C)NC(=O)/C(=N\OC)/C4=CSC(=N4)N
InChI
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-10,17-18,21H,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,18?,21-/m1/s1
InChIKey
YVQSNEJXCGJZHO-RLZYKBGCSA-N
Chemical Structure
2D Structure
2D structure of Delta2-Cefditoren Pivoxil
CAS: 148774-47-4
CID: 131667385
Formula: C25H28N6O7S3
MW: 620.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.7
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass620.11816077
Monoisotopic Mass620.11816077
Topological Polar Surface Area257 Ų
Heavy Atom Count41
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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