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335193-88-9 molecular structure
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(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

ChemBase ID: 175362
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)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1ccc(cc1)[N+](=O)[O-])O)O)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H](OC[C@@H]2O[C@@H](Oc3ccc(cc3)[N+](=O)[O-])[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(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:
ISCYUJSLZREARS-VHQOPQIKSA-N

Cite this record

CBID:175362 http://www.chembase.cn/molecule-175362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol
Synonyms
4-Nitrophenyl 6-O-α-D-Galactopyranosyl-β-D-glucopyranoside
p-Nitrophenyl-β-D-melibiose
CAS Number
335193-88-9
PubChem SID
164231272
PubChem CID
71751099

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N504395 external link Add to cart
PubChem 71751099 external link
Data Source Data ID Price
TRC
N504395 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.905299  H Acceptors 13 
H Donor LogD (pH = 5.5) -2.4292393 
LogD (pH = 7.4) -2.4292526  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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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