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753443-09-3 molecular structure
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[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

ChemBase ID: 161952
Molecular Formular: C19H28O14S
Molecular Mass: 512.48222
Monoisotopic Mass: 512.11997658
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)OCc1ccccc1)O)O)O)OS(=O)(=O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)O)O
InChI:
InChI=1S/C19H28O14S/c20-6-10-12(22)17(33-34(26,27)28)15(25)19(30-10)32-16-11(7-21)31-18(14(24)13(16)23)29-8-9-4-2-1-3-5-9/h1-5,10-25H,6-8H2,(H,26,27,28)/t10-,11-,12+,13-,14-,15-,16-,17+,18-,19+/m1/s1
InChIKey:
FZRNAGXWPBGNPZ-OVEGTFSFSA-N

Cite this record

CBID:161952 http://www.chembase.cn/molecule-161952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
IUPAC Traditional name
[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
Synonyms
Phenylmethyl 4-O-(3-O-Sulfo-β-D-galactopyranosyl)-β-D-glucopyranoside
Benzyl 3'-Sulfo-β-D-lactoside
CAS Number
753443-09-3
PubChem SID
162256087
PubChem CID
71313931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B289750 external link Add to cart
PubChem 71313931 external link
Data Source Data ID Price
TRC
B289750 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9447182  H Acceptors 13 
H Donor LogD (pH = 5.5) -4.6571846 
LogD (pH = 7.4) -4.6572003  Log P -4.094858 
Molar Refractivity 107.6923 cm3 Polarizability 45.15819 Å3
Polar Surface Area 221.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
140°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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