-
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
-
ChemBase ID:
173209
-
Molecular Formular:
C15H27NO10
-
Molecular Mass:
381.37558
-
Monoisotopic Mass:
381.16349607
-
SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)NC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](OC)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
InChI:
InChI=1S/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/t5-,7+,8+,9+,10+,11+,12-,13+,14+,15-/m0/s1
InChIKey:
CPKSWFNSVBVTDI-YTHVZAKJSA-N
-
Cite this record
CBID:173209 http://www.chembase.cn/molecule-173209.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
|
|
|
IUPAC Traditional name
|
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
|
|
|
Synonyms
|
Methyl 2-(Acetylamino)-2-deoxy-3-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranoside
|
Fuc1-α-3GlcNAc1-b-OMe
|
Methyl 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-β-D-glucopyranoside
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.931409
|
H Acceptors
|
10
|
H Donor
|
6
|
LogD (pH = 5.5)
|
-3.301374
|
LogD (pH = 7.4)
|
-3.3013856
|
Log P
|
-3.3013735
|
Molar Refractivity
|
82.6455 cm3
|
Polarizability
|
34.371166 Å3
|
Polar Surface Area
|
167.17 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
false
|
PATENTS
PATENTS
PubChem Patent
Google Patent