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1014974-98-1 molecular structure
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[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

ChemBase ID: 304853
Molecular Formular: C29H38O17
Molecular Mass: 658.60182
Monoisotopic Mass: 658.21089976
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]1OC[C@@]([C@H]1O)(COC(=O)c1cc(c(c(c1)OC)O)OC)O
Canonical SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)COC(=O)c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC
InChI:
InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
InChIKey:
JXFLXUHEPVEMKK-UTDQSPDHSA-N

Cite this record

CBID:304853 http://www.chembase.cn/molecule-304853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
IUPAC Traditional name
[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
Synonyms
5''-O-Syringoylkelampayoside A
CAS Number
1014974-98-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01172
Data Source Data ID Price
BioBioPha
BBP01172 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.434534  H Acceptors 16 
H Donor LogD (pH = 5.5) -0.4720089 
LogD (pH = 7.4) -0.5095397  Log P -0.47150847 
Molar Refractivity 150.9724 cm3 Polarizability 60.81459 Å3
Polar Surface Area 230.75 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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