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141342-92-9 molecular structure
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[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 173217
Molecular Formular: C23H35NO15
Molecular Mass: 565.5217
Monoisotopic Mass: 565.20066943
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]1NC(=O)C)OC)CO)O)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
OC[C@@H]1O[C@H](OC)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C23H35NO15/c1-9(26)24-16-19(17(31)14(7-25)37-22(16)32-6)39-23-21(36-13(5)30)20(35-12(4)29)18(34-11(3)28)15(38-23)8-33-10(2)27/h14-23,25,31H,7-8H2,1-6H3,(H,24,26)/t14-,15-,16-,17+,18+,19-,20+,21-,22+,23+/m1/s1
InChIKey:
UGSIDYFMHBBYOM-YUVNFOKTSA-N

Cite this record

CBID:173217 http://www.chembase.cn/molecule-173217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
Methyl 2-(Acetylamino)-2-deoxy-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside
Methyl 2-Acetamido-2-deoxy-O-[β-D-(2,3,4,6-tetraacetyl) galactopyranosyl]-α-D-galactopyranoside
CAS Number
141342-92-9
PubChem SID
164229127
PubChem CID
71750166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275260 external link Add to cart
PubChem 71750166 external link
Data Source Data ID Price
TRC
M275260 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.971598  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.5837822 
LogD (pH = 7.4) -2.5837924  Log P -2.583782 
Molar Refractivity 120.7952 cm3 Polarizability 50.498905 Å3
Polar Surface Area 211.68 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
98-100°C Softens and Melts at 118-120°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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