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(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trihydrate
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ChemBase ID:
157319
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Molecular Formular:
C16H21N5O10S2
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Molecular Mass:
507.49544
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Monoisotopic Mass:
507.0729839
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SMILES and InChIs
SMILES:
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/c2csc(n2)N)SC1)C(=O)O.O.O.O
Canonical SMILES:
C=CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/c1csc(n1)N.O.O.O
InChI:
InChI=1S/C16H15N5O7S2.3H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;;;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);3*1H2/t10-,14-;;;/m1.../s1
InChIKey:
IPYWNMVPZOAFOQ-GTUXWKDDSA-N
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Cite this record
CBID:157319 http://www.chembase.cn/molecule-157319.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trihydrate
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IUPAC Traditional name
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Synonyms
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Cefixime trihydrate
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头孢克肟 三水合物
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4486887
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H Acceptors
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10
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H Donor
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4
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LogD (pH = 5.5)
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-4.517875
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LogD (pH = 7.4)
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-7.089293
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Log P
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-1.5863124
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Molar Refractivity
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104.9118 cm3
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Polarizability
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39.59456 Å3
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Polar Surface Area
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184.51 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
18588
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General description Visit our Sensor Applications portal to learn more. Other Notes Determination of ytterbium in mineral probes (e.g. Zeolith-catalysts, Xenotime,...)1 |
PATENTS
PATENTS
PubChem Patent
Google Patent