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155-57-7 molecular structure
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2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile

ChemBase ID: 130141
Molecular Formular: C19H25NO10
Molecular Mass: 427.4025
Monoisotopic Mass: 427.14784601
SMILES and InChIs

SMILES:
C1C(C(C(C(O1)OCC1C(C(C(C(O1)OC(C#N)c1ccccc1)O)O)O)O)O)O
Canonical SMILES:
N#CC(c1ccccc1)OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
InChIKey:
YYYCJNDALLBNEG-UHFFFAOYSA-N

Cite this record

CBID:130141 http://www.chembase.cn/molecule-130141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile
IUPAC Traditional name
vicianin
Synonyms
(R)-vicianin
6-O-arabinopyranosylglucopyranoside
?-Vicianoside
Vicianin
CAS Number
155-57-7
PubChem SID
162224425
PubChem CID
656493
4475723
Wikipedia Title
Vicianin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.926553  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.957552 
LogD (pH = 7.4) -1.9575647  Log P -1.9575518 
Molar Refractivity 96.5472 cm3 Polarizability 39.438934 Å3
Polar Surface Area 182.09 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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