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41312-47-4 molecular structure
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(2S,3S,4R,5S,6S)-2-{[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

ChemBase ID: 156269
Molecular Formular: C18H32O15
Molecular Mass: 488.43768
Monoisotopic Mass: 488.17412032
SMILES and InChIs

SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@H](OC([C@@H]1O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)33-15-13(27)16(28)30-6(3-20)14(15)32-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16?,17-,18-/m0/s1
InChIKey:
WJPIUUDKRHCAEL-YVEAQFMBSA-N

Cite this record

CBID:156269 http://www.chembase.cn/molecule-156269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S,6S)-2-{[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
IUPAC Traditional name
(2S,3S,4R,5S,6S)-2-{[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
Synonyms
3-Fucosyl-D-lactose
CAS Number
41312-47-4
MDL Number
MFCD03095485
PubChem SID
24878118
162250407
PubChem CID
16216990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
53593 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.216485  H Acceptors 15 
H Donor 10  LogD (pH = 5.5) -5.4273014 
LogD (pH = 7.4) -5.4273667  Log P -5.4273005 
Molar Refractivity 99.2063 cm3 Polarizability 42.065292 Å3
Polar Surface Area 248.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C18H32O15 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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