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217796-42-4 molecular structure
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1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl}pyridin-1-ium

ChemBase ID: 163934
Molecular Formular: C22H22N6O7S2
Molecular Mass: 546.57608
Monoisotopic Mass: 546.09913907
SMILES and InChIs

SMILES:
[C@@H]12N(C(C(=CS1)C[n+]1ccccc1)C(=O)[O-])C(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1nc(sc1)N
Canonical SMILES:
[O-]C(=O)C1C(=CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N)C[n+]1ccccc1
InChI:
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,9-10,14-15,18H,8H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,15?,18-/m1/s1
InChIKey:
LRKHKETXQNDOKF-YTAHGSIGSA-N

Cite this record

CBID:163934 http://www.chembase.cn/molecule-163934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl}pyridin-1-ium
IUPAC Traditional name
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl}pyridin-1-ium
Synonyms
1-[[(2R,6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl]pyridinium
Δ2-Ceftazidime
CAS Number
217796-42-4
PubChem SID
162258069
PubChem CID
23659635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C244110 external link Add to cart
PubChem 23659635 external link
Data Source Data ID Price
TRC
C244110 external link Add to cart Please log in.
Data Source Data ID
PubChem 23659635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5048652  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.6234317 
LogD (pH = 7.4) -7.0349703  Log P -4.718341 
Molar Refractivity 142.5973 cm3 Polarizability 50.384262 Å3
Polar Surface Area 191.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C244110 external link
A Ceftazidime isomer, an impurity of Ceftazidime (C244100).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vilanova, B., et al.: Helv. Chim. Acta, 76, 2789 (1993)
  • • Zhou, M., et al.: J. Pharm. Sci., 84, 534 (1993)
  • • Baertschi, S., et al.: Chemother. 8, 353 (1993)
  • • Porra, R., et al.: J. Pharm. Biomed. Anal., 18, 241 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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