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58225-96-0 molecular structure
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N-(2,5-dimethoxy-4-methylphenyl)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide

ChemBase ID: 131534
Molecular Formular: C28H32N2O9
Molecular Mass: 540.56168
Monoisotopic Mass: 540.21078061
SMILES and InChIs

SMILES:
Cc1cc(c(cc1OC)NC(=O)c1cc2ccccc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OC
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc3ccccc3cc2C(=O)Nc2cc(OC)c(cc2OC)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI:
InChI=1S/C28H32N2O9/c1-14-9-22(37-4)19(12-20(14)36-3)30-27(35)18-10-16-7-5-6-8-17(16)11-21(18)38-28-24(29-15(2)32)26(34)25(33)23(13-31)39-28/h5-12,23-26,28,31,33-34H,13H2,1-4H3,(H,29,32)(H,30,35)/t23-,24-,25-,26-,28-/m1/s1
InChIKey:
KNCCSKUQINPOFP-RDVFURSVSA-N

Cite this record

CBID:131534 http://www.chembase.cn/molecule-131534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,5-dimethoxy-4-methylphenyl)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
IUPAC Traditional name
N-(2,5-dimethoxy-4-methylphenyl)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
Synonyms
2-Acetamido-2-deoxy-β-D-glucosidoxynaphthol AS-LC
Naphthol AS-LC N-acetyl-β-D-glucosaminide
N-Acetyl-β-D-glucosamine naphthol AS-LC
CAS Number
58225-96-0
MDL Number
MFCD00057703
PubChem SID
162225812
PubChem CID
71308447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A8750 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.505669  H Acceptors
H Donor LogD (pH = 5.5) 1.3930134 
LogD (pH = 7.4) 1.3926948  Log P 1.3930176 
Molar Refractivity 141.2359 cm3 Polarizability 55.72812 Å3
Polar Surface Area 155.81 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A8750 external link
Substrates
An interesting substrate for the histochemical demonstration of N-acetylglucosaminidase and for possible quantitative assay systems.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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