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126176-79-2 molecular structure
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(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 304509
Molecular Formular: C26H34O11
Molecular Mass: 522.54156
Monoisotopic Mass: 522.21011191
SMILES and InChIs

SMILES:
c1(C[C@H](c2c(c(cc(c2)/C=C/CO)OC)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)ccc(c(c1)OC)O
Canonical SMILES:
OC/C=C/c1cc([C@@H](Cc2ccc(c(c2)OC)O)CO)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
InChIKey:
UFFRBCKYXMEITK-RUBGFCLFSA-N

Cite this record

CBID:304509 http://www.chembase.cn/molecule-304509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
(-)-Icariside E5
Icariside E5
CAS Number
126176-79-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00719
Data Source Data ID Price
BioBioPha
BBP00719 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.210076  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.08991894 
LogD (pH = 7.4) 0.08925952  Log P 0.08992735 
Molar Refractivity 132.9636 cm3 Polarizability 51.836033 Å3
Polar Surface Area 178.53 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Optical Rotation
-112 expand Show data source
Purity
95.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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