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3371-50-4 molecular structure
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(3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

ChemBase ID: 133437
Molecular Formular: C18H32O16
Molecular Mass: 504.43708
Monoisotopic Mass: 504.16903494
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1
InChIKey:
FBJQEBRMDXPWNX-FYHZSNTMSA-N

Cite this record

CBID:133437 http://www.chembase.cn/molecule-133437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
(3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synonyms
Isomaltotriose
α-D-Glucosyl-[1→6]-α-D-glucosyl-[1→6]-D-glucose
Isomaltotriose
Isomaltotriose, DP3
α-D-葡糖基-[1→6]-α-D-葡糖基-[1→6]-D-葡萄糖
异麦芽三糖
异麦芽三糖
异麦芽三糖,DP3
CAS Number
3371-50-4
EC Number
222-149-2
MDL Number
MFCD00070623
PubChem SID
24871581
24895901
162227714
PubChem CID
439668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 439668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.215966  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -6.474211 
LogD (pH = 7.4) -6.474277  Log P -6.4742107 
Molar Refractivity 100.75 cm3 Polarizability 42.784054 Å3
Polar Surface Area 268.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
lyophilized powder expand Show data source
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
Purity
≥98% (TLC) expand Show data source
Grade
analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
Feature
standard type oligosaccharide expand Show data source
Empirical Formula (Hill Notation)
C18H32O16 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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