| CAS Number | 114661-01-7 |
| Catalog Number | AG000EYK(AGN-PC-0P6K74) |
| Chemical Name | STn Epitope |
| IUPAC Name | 5-acetamido-2-[[5-acetamido-6-(2-amino-2-carboxyethoxy)-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid |
| InChI | InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37) |
| InChI Key | RMINQIRDFIBNLE-UHFFFAOYSA-N |
| MDL Number | MFCD01320461 |
| Molecular Formula | C22H37N3O16 |
| Molecular Weight | 599.5397 |
| SMILES | OCC(C(C1OC(OCC2OC(OCC(C(=O)O)N)C(C(C2O)O)NC(=O)C)(CC(C1NC(=O)C)O)C(=O)O)O)O |
| Synonyms | 3-O-(2-acetamido-6-O-(N-acetyl-alpha-D-neuraminyl)-2-deoxy-alpha-D-galactosyl)-L-serine,
3-O-(2-acetamido-6-O-(N-acetylneuraminyl)-2-deoxygalactosyl)serine,
AANDGS,
STn Epitope,
114661-01-7,
AC1N5CNF,
CTK8F1121,
RT-015791,
FT-0674665,
5-acetamido-2-[[5-acetamido-6-(2-amino-3-hydroxy-3-oxopropoxy)-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid,
Aandgs,
CID4192970,
3-O-(2-Acetamido-6-O-(N-acetylneuraminyl)-2-deoxygalactosyl)serine,
3-O-(2-Acetamido-6-O-(N-acetyl-alpha-D-neuraminyl)-2-deoxy-alpha-D-galactosyl)-L-serine,
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| Complexity | 941 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 599.217g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 17 |
| Hydrogen Bond Donor Count | 11 |
| Isotope Atom Count | 0 |
| Molecular Weight | 599.543g/mol |
| Monoisotopic Mass | 599.217g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 317A^2 |
| Undefined Atom Stereocenter Count | 12 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -8.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number