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102772-66-7 molecular structure
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1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

ChemBase ID: 163935
Molecular Formular: C26H30N6O7S2
Molecular Mass: 602.6824
Monoisotopic Mass: 602.16173933
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(=O)OC(C)(C)C)(C)C)/c1nc(sc1)N
Canonical SMILES:
O=C1[C@@H](NC(=O)/C(=N\OC(C(=O)OC(C)(C)C)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)[O-]
InChI:
InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/b30-16-/t17-,21-/m1/s1
InChIKey:
KRTGQDGIPNXUGP-ZLQBWVSZSA-N

Cite this record

CBID:163935 http://www.chembase.cn/molecule-163935.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-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-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-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium
Synonyms
1-[[(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium Inner Salt
Ceftazidime t-Butyl Ester
CAS Number
102772-66-7
PubChem SID
162258070
PubChem CID
13673468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C244115 external link Add to cart
PubChem 13673468 external link
Data Source Data ID Price
TRC
C244115 external link Add to cart Please log in.
Data Source Data ID
PubChem 13673468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.862115  H Acceptors
H Donor LogD (pH = 5.5) -2.4094882 
LogD (pH = 7.4) -2.3904915  Log P -2.759689 
Molar Refractivity 162.4556 cm3 Polarizability 57.90435 Å3
Polar Surface Area 180.22 Å2 Rotatable Bonds 11 
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 - C244115 external link
Ceftazidime t-Butyl ester is an impurity of Ceftazidime (C244100). Ceftazidime impurity C.

REFERENCES

REFERENCES

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  • • Miyake, A., et al.: Antimicrob. Agents Chemother., 486, 182 (1989)
  • • Seibert, G., et al.: Arzneim.-Forsch., 33, 1084 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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