Home > Compound List > Compound details
711598-76-4 molecular structure
click picture or here to close

(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-[(4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase ID: 166686
Molecular Formular: C25H27N9O8S2
Molecular Mass: 645.66738
Monoisotopic Mass: 645.14240087
SMILES and InChIs

SMILES:
[C@@H](NC(=O)N1CCN(C(=O)C1=O)CC)(c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cn1c(=S)n(nn1)C
Canonical SMILES:
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cn1nnn(c1=S)C
InChI:
InChI=1S/C25H27N9O8S2/c1-3-31-8-9-32(21(39)20(31)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(11-44-22(16)34)10-33-25(43)30(2)28-29-33/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1
InChIKey:
LGKWYRNERXMLTN-XCGNWRKASA-N

Cite this record

CBID:166686 http://www.chembase.cn/molecule-166686.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-[(4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Traditional name
(6R,7R)-7-[(2R)-2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-2-(4-hydroxyphenyl)acetamido]-3-[(4-methyl-5-sulfanylidene-1,2,3,4-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms
(6R,7R)-3-[(4,5-Dihydro-4-methyl-5-thioxo-1H-tetrazol-1-yl)methyl]-7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
5-Desthiolyl-5-thioxo Cefoperazone Discontinued
CAS Number
711598-76-4
PubChem SID
162260819
PubChem CID
71315826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D297500 external link Add to cart
PubChem 71315826 external link
Data Source Data ID Price
TRC
D297500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7110026  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.4173098 
LogD (pH = 7.4) -2.9337358  Log P 0.37091264 
Molar Refractivity 161.9964 cm3 Polarizability 60.1373 Å3
Polar Surface Area 207.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D297500 external link
Cefoperazone impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle