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7284-19-7 molecular structure
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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

ChemBase ID: 175340
Molecular Formular: C32H41N3O18
Molecular Mass: 755.67724
Monoisotopic Mass: 755.23851149
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]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)OC(=O)C)NC(=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]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C32H41N3O18/c1-14(36)33-25-30(49-20(7)42)28(24(13-46-17(4)39)51-31(25)50-22-10-8-21(9-11-22)35(43)44)53-32-26(34-15(2)37)29(48-19(6)41)27(47-18(5)40)23(52-32)12-45-16(3)38/h8-11,23-32H,12-13H2,1-7H3,(H,33,36)(H,34,37)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKey:
ZOYHGUZQBNSSRJ-VPAFKTLASA-N

Cite this record

CBID:175340 http://www.chembase.cn/molecule-175340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
Synonyms
4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-β-D-glucopyranoside 3,6-Diacetate
1-(4-Nitrophenyl)-N,N'-Diacetyl-3,6,3',4',6'-penta-O-acetylchitobioside
CAS Number
7284-19-7
PubChem SID
164231250
PubChem CID
14055052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N503339 external link Add to cart
PubChem 14055052 external link
Data Source Data ID Price
TRC
N503339 external link Add to cart Please log in.
Data Source Data ID
PubChem 14055052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P -0.7996824  Molar Refractivity 167.8814 cm3
Polarizability 68.25493 Å3 Polar Surface Area 272.44 Å2
Rotatable Bonds 19  Lipinski's Rule of Five false 
Acid pKa 11.591001  H Acceptors 13 
H Donor LogD (pH = 5.5) -0.79968315 
LogD (pH = 7.4) -0.7997072 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
243-248°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

INTERNET

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