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84799-31-5 molecular structure
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2-[(1Z,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile

ChemBase ID: 305455
Molecular Formular: C14H19NO8
Molecular Mass: 329.30256
Monoisotopic Mass: 329.11106657
SMILES and InChIs

SMILES:
C1=C/C(=C/C#N)/[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
N#C/C=C\1/C=C[C@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI:
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9-,10-,11+,12-,13+,14+/m1/s1
InChIKey:
WIIDBJNWXCWLKF-SSRKEPSLSA-N

Cite this record

CBID:305455 http://www.chembase.cn/molecule-305455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1Z,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
IUPAC Traditional name
2-[(1Z,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
Synonyms
5-Epilithospermoside
CAS Number
84799-31-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01951
Data Source Data ID Price
BioBioPha
BBP01951 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.143169  H Acceptors
H Donor LogD (pH = 5.5) -3.099929 
LogD (pH = 7.4) -3.0999367  Log P -3.0999289 
Molar Refractivity 75.8414 cm3 Polarizability 29.806347 Å3
Polar Surface Area 163.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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