-
N-[(3R,4R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
-
ChemBase ID:
132824
-
Molecular Formular:
C26H45NO19
-
Molecular Mass:
675.6308
-
Monoisotopic Mass:
675.25857823
-
SMILES and InChIs
SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H](OC([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)O
Canonical SMILES:
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)NC(=O)C
InChI:
InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1
InChIKey:
OXNGKCPRVRBHPO-VIXGDSECSA-N
-
Cite this record
CBID:132824 http://www.chembase.cn/molecule-132824.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(3R,4R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
α-Fuc(1→2)-β-Gal-(1→3)-(α-Fuc-[1→4])-GlcNAc
|
Leb glycan
|
Lewis-b tetrasaccharide
|
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.408749
|
H Acceptors
|
19
|
H Donor
|
12
|
LogD (pH = 5.5)
|
-6.439262
|
LogD (pH = 7.4)
|
-6.439303
|
Log P
|
-6.4392614
|
Molar Refractivity
|
141.1772 cm3
|
Polarizability
|
59.412437 Å3
|
Polar Surface Area
|
316.24 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent