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73466-12-3 molecular structure
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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

ChemBase ID: 131101
Molecular Formular: C21H32O3
Molecular Mass: 332.47698
Monoisotopic Mass: 332.23514488
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

Cite this record

CBID:131101 http://www.chembase.cn/molecule-131101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
IUPAC Traditional name
methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
Synonyms
(-)-Leukotriene A4 methyl ester
CAS Number
73466-12-3
MDL Number
MFCD00065847
PubChem SID
24896396
162225379
PubChem CID
6478221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L5140 external link Add to cart Please log in.
Data Source Data ID
PubChem 6478221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5890536  LogD (pH = 7.4) 5.5890536 
Log P 5.5890536  Molar Refractivity 104.09 cm3
Polarizability 39.183872 Å3 Polar Surface Area 38.83 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
triethylamine:hexane solution expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L5140 external link
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)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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