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261351-23-9 molecular structure
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(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

ChemBase ID: 304880
Molecular Formular: C21H32O13
Molecular Mass: 492.47098
Monoisotopic Mass: 492.18429108
SMILES and InChIs

SMILES:
c1c(cc(c(c1OC)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
Canonical SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC
InChI:
InChI=1S/C21H32O13/c1-8-13(22)15(24)17(26)20(32-8)31-7-12-14(23)16(25)18(27)21(34-12)33-9-5-10(28-2)19(30-4)11(6-9)29-3/h5-6,8,12-18,20-27H,7H2,1-4H3/t8-,12+,13-,14+,15+,16-,17+,18+,20+,21+/m0/s1
InChIKey:
FNPXSSIBZAQOBP-PFQYSTRESA-N

Cite this record

CBID:304880 http://www.chembase.cn/molecule-304880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Synonyms
3,4,5-Trimethoxyphenyl rutinoside
Antiarol rutinoside
CAS Number
261351-23-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01207
Data Source Data ID Price
BioBioPha
BBP01207 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.912077  H Acceptors 13 
H Donor LogD (pH = 5.5) -1.7953272 
LogD (pH = 7.4) -1.7953404  Log P -1.7953271 
Molar Refractivity 110.4425 cm3 Polarizability 45.380684 Å3
Polar Surface Area 185.99 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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