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14937-32-7 molecular structure
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(2S,3S,5S)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate

ChemBase ID: 176305
Molecular Formular: C41H32O26
Molecular Mass: 940.67718
Monoisotopic Mass: 940.11818114
SMILES and InChIs

SMILES:
O1[C@@H](OC(=O)c2cc(c(c(c2)O)O)O)[C@H](OC(=O)c2cc(c(c(c2)O)O)O)C([C@H](C1COC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES:
O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1OC(COC(=O)c2cc(O)c(c(c2)O)O)[C@@H](C([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27?,33-,34?,35-,41-/m0/s1
InChIKey:
QJYNZEYHSMRWBK-CPKLCXDTSA-N

Cite this record

CBID:176305 http://www.chembase.cn/molecule-176305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,5S)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
(2S,3S,5S)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate
Synonyms
PGG
1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranose >90%
CAS Number
14937-32-7
PubChem SID
164232215
PubChem CID
45040197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P270450 external link Add to cart
PubChem 45040197 external link
Data Source Data ID Price
TRC
P270450 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4349327  H Acceptors 21 
H Donor 15  LogD (pH = 5.5) 4.9854827 
LogD (pH = 7.4) 4.6261144  Log P 4.9904804 
Molar Refractivity 214.7469 cm3 Polarizability 82.56463 Å3
Polar Surface Area 444.18 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Grey Solid expand Show data source
Melting Point
>180°C dec. expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P270450 external link
Found to exhibit in vitro growth-inhibiting effect on human hepatocellular carcinoma cell line, SK-HEP-1 cells.

REFERENCES

REFERENCES

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  • • Oh, G-S, et al.: Cancer Letters, 174, 17 ( 2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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