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607353-49-1 molecular structure
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N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 175635
Molecular Formular: C22H41NO11
Molecular Mass: 495.56104
Monoisotopic Mass: 495.26796114
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@H]([C@@H](O[C@@H]([C@H]1NC(=O)C)OCCCCCCCC)CO)O)O)O)O
Canonical SMILES:
CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C22H41NO11/c1-3-4-5-6-7-8-9-31-21-15(23-12(2)26)20(17(28)14(11-25)32-21)34-22-19(30)18(29)16(27)13(10-24)33-22/h13-22,24-25,27-30H,3-11H2,1-2H3,(H,23,26)/t13-,14-,15-,16+,17+,18+,19-,20-,21+,22+/m1/s1
InChIKey:
LAVIBJFXURBICK-FFIPVLBGSA-N

Cite this record

CBID:175635 http://www.chembase.cn/molecule-175635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Gal1-β-3GlcNAc-α-Octyl
N-Octyl 2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-α-D-glucopyranoside
CAS Number
607353-49-1
PubChem SID
164231545
PubChem CID
71751207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O269501 external link Add to cart
PubChem 71751207 external link
Data Source Data ID Price
TRC
O269501 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.964896  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.2461102 
LogD (pH = 7.4) -1.2461212  Log P -1.2461098 
Molar Refractivity 116.4668 cm3 Polarizability 47.767033 Å3
Polar Surface Area 187.4 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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