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methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
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ChemBase ID:
131101
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Molecular Formular:
C21H32O3
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Molecular Mass:
332.47698
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Monoisotopic Mass:
332.23514488
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SMILES and InChIs
SMILES:
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC
Canonical SMILES:
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC
InChI:
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m0/s1
InChIKey:
WTKAVFHPLJFCMZ-NIBLXIPLSA-N
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Cite this record
CBID:131101 http://www.chembase.cn/molecule-131101.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
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IUPAC Traditional name
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methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
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Synonyms
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(-)-Leukotriene A4 methyl ester
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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
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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5.5890536
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LogD (pH = 7.4)
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5.5890536
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Log P
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5.5890536
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Molar Refractivity
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104.09 cm3
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Polarizability
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39.183872 Å3
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Polar Surface Area
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38.83 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
L5140
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Biochem/physiol Actions Precursor of leukotriene C4. Caution Free acid is unstable; hydrolysis is not recommended. 包装 Packaged under argon Physical form Solution in triethylamine: hexane (2:98) |
PATENTS
PATENTS
PubChem Patent
Google Patent