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26658-19-5 molecular structure
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2-[(2R,3S,4R)-4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

ChemBase ID: 129586
Molecular Formular: C60H114O8
Molecular Mass: 963.54236
Monoisotopic Mass: 962.85137061
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55?,59+,60-/m1/s1
InChIKey:
IJCWFDPJFXGQBN-BIFNRIDTSA-N

Cite this record

CBID:129586 http://www.chembase.cn/molecule-129586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,3S,4R)-4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate
IUPAC Traditional name
sorbitan tristearate
Synonyms
Sorbitan trioctadecanoate
E492
Anhydrosorbitan tristearate
Anhydrosorbitol tristearate
Sorbitan tristearate
CAS Number
26658-19-5
EC Number
247-891-4
PubChem SID
162223876
PubChem CID
62815
Wikipedia Title
Sorbitan_tristearate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.31137  H Acceptors
H Donor LogD (pH = 5.5) 20.862259 
LogD (pH = 7.4) 20.862257  Log P 20.862259 
Molar Refractivity 283.2737 cm3 Polarizability 114.12802 Å3
Polar Surface Area 108.36 Å2 Rotatable Bonds 56 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Waxy solid expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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