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(15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
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ChemBase ID:
131711
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Molecular Formular:
C48H91NO8
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Molecular Mass:
810.23804
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Monoisotopic Mass:
809.67446888
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SMILES and InChIs
SMILES:
CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)O
Canonical SMILES:
CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COC1OC(CO)C(C(C1O)O)O)O
InChI:
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17+,37-35+
InChIKey:
WBOZIXHPUPAOIA-YOPMPTLHSA-N
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Cite this record
CBID:131711 http://www.chembase.cn/molecule-131711.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
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IUPAC Traditional name
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(15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
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Synonyms
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N-(cis-15-Tetracosenoyl)cerebroside
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N-Nervonoyl cerebroside semisynthetic from bovine brain cerebrosides
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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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12.181224
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H Acceptors
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8
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H Donor
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6
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LogD (pH = 5.5)
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12.289145
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LogD (pH = 7.4)
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12.28914
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Log P
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12.289147
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Molar Refractivity
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236.1136 cm3
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Polarizability
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93.611336 Å3
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Polar Surface Area
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148.71 Å2
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Rotatable Bonds
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40
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent