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383417-49-0 molecular structure
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N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide

ChemBase ID: 175631
Molecular Formular: C16H31NO6
Molecular Mass: 333.42044
Monoisotopic Mass: 333.21513772
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OCCCCCCCC)NC(=O)C)O)O
Canonical SMILES:
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O)O
InChI:
InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14+,15-,16-/m1/s1
InChIKey:
JXLKQDFJNOXCNT-IBEHDNSVSA-N

Cite this record

CBID:175631 http://www.chembase.cn/molecule-175631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide
Synonyms
Octyl 2-Acetamido-2-deoxy-β-D-galactopyranoside
CAS Number
383417-49-0
PubChem SID
164231541
PubChem CID
22308817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O268000 external link Add to cart
PubChem 22308817 external link
Data Source Data ID Price
TRC
O268000 external link Add to cart Please log in.
Data Source Data ID
PubChem 22308817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.434326  H Acceptors
H Donor LogD (pH = 5.5) 0.5247255 
LogD (pH = 7.4) 0.52472204  Log P 0.5247258 
Molar Refractivity 84.0535 cm3 Polarizability 34.01051 Å3
Polar Surface Area 108.25 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Warm Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
200-202°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O268000 external link
A nonionic detergent for the solubilization of membrane bound protein.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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