Home > Compound List > Compound details
129411-62-7 molecular structure
click picture or here to close

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

ChemBase ID: 175337
Molecular Formular: C30H45NO23
Molecular Mass: 787.6712
Monoisotopic Mass: 787.23823671
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]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])O)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([C@H]([C@H]2O)O)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI:
InChI=1S/C30H45NO23/c32-5-11-15(36)16(37)20(41)28(48-11)52-25-13(7-34)50-30(22(43)18(25)39)54-26-14(8-35)51-29(23(44)19(26)40)53-24-12(6-33)49-27(21(42)17(24)38)47-10-3-1-9(2-4-10)31(45)46/h1-4,11-30,32-44H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKey:
NPSLEEASXYBLOE-HGEVGGQQSA-N

Cite this record

CBID:175337 http://www.chembase.cn/molecule-175337.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
4-Nitrophenyl O-β-D-Glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-β-D-glucopyranoside
p-Nitrophenyl β-D-Cellotetraoside
CAS Number
129411-62-7
PubChem SID
164231247
PubChem CID
52940099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N503200 external link Add to cart
PubChem 52940099 external link
Data Source Data ID Price
TRC
N503200 external link Add to cart Please log in.
Data Source Data ID
PubChem 52940099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.671248  H Acceptors 23 
H Donor 13  LogD (pH = 5.5) -5.9709105 
LogD (pH = 7.4) -5.9709334  Log P -5.9709105 
Molar Refractivity 164.7479 cm3 Polarizability 68.08498 Å3
Polar Surface Area 382.65 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Hot Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>266°C dec. expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle