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136632-95-6 molecular structure
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(2R,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 175346
Molecular Formular: C18H25NO13
Molecular Mass: 463.39
Monoisotopic Mass: 463.13258987
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1O)Oc1ccc(cc1)[N+](=O)[O-])CO)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)14(25)17(30-9)32-16-12(23)10(6-21)31-18(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14-,15-,16+,17-,18+/m1/s1
InChIKey:
LBTDRWMZFQVCAR-SJBMRWFPSA-N

Cite this record

CBID:175346 http://www.chembase.cn/molecule-175346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
4-Nitrophenyl α-Nigeroside
4-Nitrophenyl 3-O-α-D-Glucopyranosyl-α-D-glucopyranoside
4-Nitrophenyl 3-O-α-D-Glucopyranosyl-α-D-glucopyranoside
CAS Number
136632-95-6
PubChem SID
164231256
PubChem CID
71307229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N503670 external link Add to cart
PubChem 71307229 external link
Data Source Data ID Price
TRC
N503670 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.934278  H Acceptors 13 
H Donor LogD (pH = 5.5) -2.4292393 
LogD (pH = 7.4) -2.4292517  Log P -2.429239 
Molar Refractivity 99.9213 cm3 Polarizability 40.460228 Å3
Polar Surface Area 224.35 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
188-190°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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