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195715-98-1 molecular structure
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-4-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 175400
Molecular Formular: C32H39NO20
Molecular Mass: 757.64676
Monoisotopic Mass: 757.20654265
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1OC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C32H39NO20/c1-14(34)43-12-23-25(45-16(3)36)27(47-18(5)38)29(48-19(6)39)32(52-23)53-28-26(46-17(4)37)24(13-44-15(2)35)51-31(30(28)49-20(7)40)50-22-10-8-21(9-11-22)33(41)42/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKey:
FPUPORSBEXGRKK-MMXCIQNPSA-N

Cite this record

CBID:175400 http://www.chembase.cn/molecule-175400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
4-Nitrophenyl 3-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside 2,4,6-Triacetate
4-Nitrophenyl 2,4,6-Tri-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl -β-D-glucopyranosyl)-b-D-glucopyranoside
CAS Number
195715-98-1
PubChem SID
164231310
PubChem CID
10509316

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N506925 external link Add to cart
PubChem 10509316 external link
Data Source Data ID Price
TRC
N506925 external link Add to cart Please log in.
Data Source Data ID
PubChem 10509316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 13  H Donor
LogD (pH = 5.5) 0.65863883  LogD (pH = 7.4) 0.65863883 
Log P 0.65863883  Molar Refractivity 163.9818 cm3
Polarizability 67.44891 Å3 Polar Surface Area 266.84 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
178-180°C expand Show data source
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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