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134403-86-4 molecular structure
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N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanamide

ChemBase ID: 156305
Molecular Formular: C14H27NO6
Molecular Mass: 305.36728
Monoisotopic Mass: 305.18383759
SMILES and InChIs

SMILES:
CCCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
CCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C14H27NO6/c1-2-3-4-5-6-7-10(17)15-14-13(20)12(19)11(18)9(8-16)21-14/h9,11-14,16,18-20H,2-8H2,1H3,(H,15,17)/t9-,11-,12+,13-,14-/m1/s1
InChIKey:
XEPXGZZWVKNRGS-RGCYKPLRSA-N

Cite this record

CBID:156305 http://www.chembase.cn/molecule-156305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanamide
IUPAC Traditional name
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanamide
Synonyms
N-(β-D-Glucopyranosyl)octanamide
NOGA
N-Octanoyl-β-D-glucosylamine
CAS Number
134403-86-4
Beilstein Number
4321579
PubChem SID
162250443
PubChem CID
15115043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
74878 external link Add to cart Please log in.
Data Source Data ID
PubChem 15115043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.823971  H Acceptors
H Donor LogD (pH = 5.5) -0.2971956 
LogD (pH = 7.4) -0.2972102  Log P -0.29719523 
Molar Refractivity 74.6566 cm3 Polarizability 30.288822 Å3
Polar Surface Area 119.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +18±1°, c = 1% in DMF expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Description
non-ionic expand Show data source
Empirical Formula (Hill Notation)
C14H27NO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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