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130793-32-7 molecular structure
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benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-hydroxyhexadecanoate

ChemBase ID: 161614
Molecular Formular: C36H56O4
Molecular Mass: 552.82744
Monoisotopic Mass: 552.41786027
SMILES and InChIs

SMILES:
C(CCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1)O)C
Canonical SMILES:
CCCCCC[C@H](C(=O)OCc1ccccc1)[C@H](C[C@H](CCCCCCCCCCC)O)OCc1ccccc1
InChI:
InChI=1S/C36H56O4/c1-3-5-7-9-10-11-12-13-20-26-33(37)28-35(39-29-31-22-16-14-17-23-31)34(27-21-8-6-4-2)36(38)40-30-32-24-18-15-19-25-32/h14-19,22-25,33-35,37H,3-13,20-21,26-30H2,1-2H3/t33-,34-,35-/m0/s1
InChIKey:
DQNHJPYWBHTPOH-IMKBVMFZSA-N

Cite this record

CBID:161614 http://www.chembase.cn/molecule-161614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-hydroxyhexadecanoate
IUPAC Traditional name
benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-hydroxyhexadecanoate
Synonyms
[2S-(2R*,3R*,5R*)]-2-Hexyl-5-hydroxy-3-(phenylmethoxy)hexadecanoic Acid Phenylmethyl Ester
Benzyl (2S,3S,5S)-2-Hexyl-3-benzyloxy-5-hydroxyhexadecanoate
CAS Number
130793-32-7
PubChem SID
162255749
PubChem CID
46780743

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B279851 external link Add to cart
PubChem 46780743 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46780743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.176319  H Acceptors
H Donor LogD (pH = 5.5) 10.570056 
LogD (pH = 7.4) 10.570056  Log P 10.570056 
Molar Refractivity 166.55 cm3 Polarizability 66.23291 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds 25 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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