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168037-13-6 molecular structure
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(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 154599
Molecular Formular: C23H44O11
Molecular Mass: 496.58886
Monoisotopic Mass: 496.28836223
SMILES and InChIs

SMILES:
CCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
Canonical SMILES:
CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22+,23-/m1/s1
InChIKey:
UYEMNFYVTFDKRG-BFNKVOCASA-N

Cite this record

CBID:154599 http://www.chembase.cn/molecule-154599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
n-Undecyl α-D-maltopyranoside
Undecyl α-D-maltoside
CAS Number
168037-13-6
MDL Number
MFCD09750649
PubChem SID
162248737
PubChem CID
44462510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
14578 external link Add to cart Please log in.
Data Source Data ID
PubChem 44462510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.939976  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.37563115 
LogD (pH = 7.4) 0.3756188  Log P 0.3756313 
Molar Refractivity 119.1685 cm3 Polarizability 48.96104 Å3
Polar Surface Area 178.53 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble20%, clear to very faintly turbid, colorless expand Show data source
Absorption Wavelength
λ: 225 nm Amax: ≤0.25 expand Show data source
λ: 260 nm Amax: ≤0.15 expand Show data source
λ: 280 nm Amax: ≤0.10 expand Show data source
λ: 340 nm Amax: ≤0.05 expand Show data source
pH
7.5-8.5 (1% in H2O) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥90% (GC) expand Show data source
Suitability
corresponds to standard for fluorescence expand Show data source
Description
non-ionic expand Show data source
Impurities
≤0.01% undecanol expand Show data source
≤5% β-isomer expand Show data source
λ
1 % in H2O expand Show data source
Empirical Formula (Hill Notation)
C23H44O11 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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