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104712-44-9 molecular structure
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[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate

ChemBase ID: 163940
Molecular Formular: C22H27N9O7S2
Molecular Mass: 593.63588
Monoisotopic Mass: 593.14748625
SMILES and InChIs

SMILES:
[C@H]1(C(=O)N2[C@@H]1SC=C(C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C)NC(=O)/C(=N\OC)/c1csc(n1)N
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C
InChI:
InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h7-8,14-15,18H,6,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,15?,18-/m1/s1
InChIKey:
OXSIJKGBMZQPQF-QWIQBTIHSA-N

Cite this record

CBID:163940 http://www.chembase.cn/molecule-163940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate
IUPAC Traditional name
[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate
Synonyms
(6R,7R)-7-[[(2Z)-(2-Amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic Acid (2,2-Dimethyl-1-oxopropoxy)methyl Ester
T 2588A
Δ2-Cefteram Pivoxil, 1:1 mixture with Cefteram Pivoxil (C244300)
CAS Number
104712-44-9
PubChem SID
162258075
PubChem CID
71314623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C244310 external link Add to cart
PubChem 71314623 external link
Data Source Data ID Price
TRC
C244310 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.744815  H Acceptors 11 
H Donor LogD (pH = 5.5) 1.4278198 
LogD (pH = 7.4) 1.4430044  Log P 1.4433832 
Molar Refractivity 152.9862 cm3 Polarizability 54.1109 Å3
Polar Surface Area 206.11 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
114-118°C 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
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C244310 external link
A a minor metabolite of Cefteram Pivoxil, a third-generation oral cephalosporin.

REFERENCES

REFERENCES

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  • • Saab, A.N., et al.: J. Pharm. Sci., 79, 802 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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