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88040-25-9 molecular structure
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1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl}-1-methylpyrrolidin-1-ium; ethoxyethane

ChemBase ID: 163903
Molecular Formular: C23H34N6O6S2
Molecular Mass: 554.68266
Monoisotopic Mass: 554.19812484
SMILES and InChIs

SMILES:
S1[C@H]2N(C(C(=C1)C[N+]1(CCCC1)C)C(=O)[O-])C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N.CCOCC
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(C2C(=O)[O-])C[N+]1(C)CCCC1.CCOCC
InChI:
InChI=1S/C19H24N6O5S2.C4H10O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;1-3-5-4-2/h8-9,13-14,17H,3-7H2,1-2H3,(H3-,20,21,22,26,28,29);3-4H2,1-2H3/b23-12-;/t13-,14?,17-;/m1./s1
InChIKey:
DBCVQAGQPYVVDA-XVKMNWMGSA-N

Cite this record

CBID:163903 http://www.chembase.cn/molecule-163903.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-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl}-1-methylpyrrolidin-1-ium; ethoxyethane
IUPAC Traditional name
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl}-1-methylpyrrolidin-1-ium; diethyl ether
Synonyms
1-[[(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl]-1-methylpyrrolidinium Inner Salt Etherate
Δ2-Cefepime Etherate
CAS Number
88040-25-9
PubChem SID
162258038
PubChem CID
71314604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C242740 external link Add to cart
PubChem 71314604 external link
Data Source Data ID Price
TRC
C242740 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0100222  H Acceptors
H Donor LogD (pH = 5.5) -3.5538924 
LogD (pH = 7.4) -3.5405455  Log P -3.85784 
Molar Refractivity 140.6917 cm3 Polarizability 45.2824 Å3
Polar Surface Area 150.04 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
>151°C (dec.) expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C242740 external link
The Δ2-isomer of Cefepime (C242750), a new series of cephalosporins.

REFERENCES

REFERENCES

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  • • Naito, T., et al.: J. Antibiot., 39, 1092 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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