| CAS Number | 41341-55-3 |
| Catalog Number | AG00C9OS(AGN-PC-0RQDOH) |
| Chemical Name | 4-Nitrophenyl 2,3,4,6-tetra-O-acetyl-β-D-thiogalactopyranoside |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate |
| InChI | InChI=1S/C20H23NO11S/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(32-16)33-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1 |
| InChI Key | IHHMHEJEWLLMLL-CXQPBAHBSA-N |
| MDL Number | MFCD08457769 |
| Molecular Formula | C20H23NO11S |
| Molecular Weight | 485.4617 |
| SMILES | CC(=O)OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C |
| Synonyms | 41341-55-3,
4-Nitrophenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside,
SCHEMBL5331549,
CTK8F6197,
ZINC34259696,
AKOS030549701,
W-202699,
1-(4-Nitrophenylthio)-1-deoxy-beta-D-galactopyranose tetraacetate,
[3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methy,
4-Nitrophenyl2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside,
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| Complexity | 747 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 485.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 485.46g/mol |
| Monoisotopic Mass | 485.099g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 186A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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