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64694-20-8 molecular structure
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(2R,3R,4S,5S,6R)-2,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxane

ChemBase ID: 161961
Molecular Formular: C68H70O11
Molecular Mass: 1063.2768
Monoisotopic Mass: 1062.49181306
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
c1ccc(cc1)CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](COCc2ccccc2)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C68H70O11/c1-9-25-51(26-10-1)41-69-49-59-62(72-44-54-31-15-4-16-32-54)64(74-46-56-35-19-6-20-36-56)66(67(77-59)76-48-58-39-23-8-24-40-58)79-68-65(75-47-57-37-21-7-22-38-57)63(73-45-55-33-17-5-18-34-55)61(71-43-53-29-13-3-14-30-53)60(78-68)50-70-42-52-27-11-2-12-28-52/h1-40,59-68H,41-50H2/t59-,60-,61-,62+,63+,64+,65-,66-,67-,68-/m1/s1
InChIKey:
GLDUOSFSWOVRFH-JNRSPTDXSA-N

Cite this record

CBID:161961 http://www.chembase.cn/molecule-161961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxane
IUPAC Traditional name
(2R,3R,4S,5S,6R)-2,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxane
Synonyms
Benzyl 2-O-(2,3,4,6-tetra-O-benzyl-α-D-glucopyranosyl)- 3,4,6-tri-O-benzyl-β-D-galactopyranoside
CAS Number
64694-20-8
PubChem SID
162256096
PubChem CID
71313935

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B298500 external link Add to cart
PubChem 71313935 external link
Data Source Data ID Price
TRC
B298500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 11  H Donor
LogD (pH = 5.5) 14.237422  LogD (pH = 7.4) 14.237422 
Log P 14.237422  Molar Refractivity 303.2471 cm3
Polarizability 120.47414 Å3 Polar Surface Area 101.53 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Toluene expand Show data source
Apperance
Light Yellow Oil expand Show data source
MSDS Link
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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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