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92448-22-1 molecular structure
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(2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChemBase ID: 129452
Molecular Formular: C31H52N2O23
Molecular Mass: 820.74418
Monoisotopic Mass: 820.29608593
SMILES and InChIs

SMILES:
O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](CO)OC(O)[C@@H]3NC(=O)C)[C@@H]2O)C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O)CO)O1
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]2[C@@H](NC(=O)C)C(O)O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)CO)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI:
InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1
InChIKey:
XBSNXOHQOTUENA-KRAHZTDDSA-N

Cite this record

CBID:129452 http://www.chembase.cn/molecule-129452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
IUPAC Traditional name
sialyl lewis A
Synonyms
Sialyl-Lewis A
CAS Number
92448-22-1
PubChem SID
162223746
PubChem CID
10985677
MeSH Name
sialyl+Lewis+A
Wikipedia Title
Sialyl-Lewis_A

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8704197  H Acceptors 23 
H Donor 15  LogD (pH = 5.5) -10.696659 
LogD (pH = 7.4) -11.605709  Log P -8.11757 
Molar Refractivity 170.5789 cm3 Polarizability 71.22683 Å3
Polar Surface Area 402.87 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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