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141612-87-5 molecular structure
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(2S,4S,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-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: 177705
Molecular Formular: C32H54N2O23
Molecular Mass: 834.77076
Monoisotopic Mass: 834.311736
SMILES and InChIs

SMILES:
[C@@H]1(C([C@@H](C[C@](O1)(O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)O[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)CO)O)C(=O)O)O)NC(=O)C)[C@@H]([C@@H](CO)O)O
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](CO)O[C@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)NC(=O)C)OC)(C[C@H](C1NC(=O)C)O)C(=O)O)O)O
InChI:
InChI=1S/C32H54N2O23/c1-9-18(42)21(45)22(46)29(51-9)55-26-17(34-11(3)39)28(50-4)53-15(8-37)24(26)54-30-23(47)27(20(44)14(7-36)52-30)57-32(31(48)49)5-12(40)16(33-10(2)38)25(56-32)19(43)13(41)6-35/h9,12-30,35-37,40-47H,5-8H2,1-4H3,(H,33,38)(H,34,39)(H,48,49)/t9-,12-,13+,14+,15+,16?,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30-,32-/m0/s1
InChIKey:
BEVDUZXAAXDNBM-YSRGTLPVSA-N

Cite this record

CBID:177705 http://www.chembase.cn/molecule-177705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-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
(2S,4S,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms
[Neu5Ac2-α-3Gal1-b-4[Fuc1-α-3]GlcNAc1-O-b-Me]
[Methyl O-[5-Acetamido-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranosylonic Acid)-2-α-3-O-β-D-galactopyranosyl]-1-b-4-O-[(α-L-fucopyranosyl)-1-α-3]-2-acetamido-2-deoxy-β-D-glucopyranoside]
Sialyl Lewis X, Methyl Glycoside
CAS Number
141612-87-5
PubChem SID
164233615
PubChem CID
71752164

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S410500 external link Add to cart
PubChem 71752164 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71752164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8378649  H Acceptors 23 
H Donor 14  LogD (pH = 5.5) -10.082249 
LogD (pH = 7.4) -10.965422  Log P -7.474443 
Molar Refractivity 175.3301 cm3 Polarizability 73.093025 Å3
Polar Surface Area 391.87 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
water expand Show data source
Apperance
Amorphous White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • •  Fukushima, K., et al.: Cancer Research, 44, 5279 (1984)
  • • Zein, N., et al.: Science, 240, 1198 (1984)
  • • Phillips, M.L., et al.: Science, 250, 1130 (1984)
  • • Walz, G., et al.: P.N.A.S. U.S.A., 88, 6224 (1984)
  • • Walker, S., et al.: P.N.A.S. U.S.A., 89, 4608 (19
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PATENTS

PATENTS

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INTERNET

INTERNET

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