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118169-27-0 molecular structure
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[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

ChemBase ID: 305543
Molecular Formular: C23H22O12
Molecular Mass: 490.41358
Monoisotopic Mass: 490.11112614
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)c1ccc(cc1)O)O)O
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1
InChIKey:
AKENCGNASJPQNR-LNNZMUSMSA-N

Cite this record

CBID:305543 http://www.chembase.cn/molecule-305543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Synonyms
6''-O-Acetylastragalin
CAS Number
118169-27-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02076
Data Source Data ID Price
BioBioPha
BBP02076 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3723483  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.54539615 
LogD (pH = 7.4) -0.5562632  Log P 0.5998554 
Molar Refractivity 116.4461 cm3 Polarizability 45.37509 Å3
Polar Surface Area 192.44 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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