-
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-methoxy-2-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
-
ChemBase ID:
173195
-
Molecular Formular:
C23H40N2O15
-
Molecular Mass:
584.5681
-
Monoisotopic Mass:
584.24286859
-
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]([C@@H](O[C@H]1CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C)OC)NC(=O)C)O)NC(=O)C)O)O
Canonical SMILES:
CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O
InChI:
InChI=1S/C23H40N2O15/c1-7-14(29)18(33)19(34)23(37-7)36-6-11-20(17(32)13(25-9(3)28)21(35-4)39-11)40-22-12(24-8(2)27)16(31)15(30)10(5-26)38-22/h7,10-23,26,29-34H,5-6H2,1-4H3,(H,24,27)(H,25,28)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22-,23+/m0/s1
InChIKey:
URUYQHNAKBFGTD-PRXOSTTASA-N
-
Cite this record
CBID:173195 http://www.chembase.cn/molecule-173195.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-methoxy-2-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
|
|
|
IUPAC Traditional name
|
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-methoxy-2-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
|
|
|
Synonyms
|
GlcNAc1-b-4[Fuc1-α-6]GlcNAc-b-O-Me
|
Methyl 2-Acetamido-4-O-(2-acetamido-2-deoxy-β-D-gluco- pyranosyl)-2-deoxy-6-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
|
11.666613
|
H Acceptors
|
15
|
H Donor
|
9
|
LogD (pH = 5.5)
|
-5.3602448
|
LogD (pH = 7.4)
|
-5.360266
|
Log P
|
-5.3602443
|
Molar Refractivity
|
126.1601 cm3
|
Polarizability
|
52.434082 Å3
|
Polar Surface Area
|
255.19 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
false
|
PATENTS
PATENTS
PubChem Patent
Google Patent