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205534-17-4 molecular structure
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(2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

ChemBase ID: 305728
Molecular Formular: C39H32O14
Molecular Mass: 724.66298
Monoisotopic Mass: 724.1792057
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)/C=C\c1ccc(cc1)O)O)OC(=O)/C=C\c1ccc(cc1)O)C)c1ccc(cc1)O)O)O
Canonical SMILES:
Oc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C\c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI:
InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6-,17-7-/t20-,34+,35-,38+,39-/m0/s1
InChIKey:
KMOHJUXDKSMQOG-CPUVFPGGSA-N

Cite this record

CBID:305728 http://www.chembase.cn/molecule-305728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
IUPAC Traditional name
(2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms
2",4"-Di-O-(Z-p-coumaroyl)afzelin
CAS Number
205534-17-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02314
Data Source Data ID Price
BioBioPha
BBP02314 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.371529  H Acceptors 12 
H Donor LogD (pH = 5.5) 6.611722 
LogD (pH = 7.4) 5.501555  Log P 6.6662908 
Molar Refractivity 188.8481 cm3 Polarizability 72.15516 Å3
Polar Surface Area 218.74 Å2 Rotatable Bonds 11 
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

PATENTS

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