| CAS Number | 229644-17-1 |
| Catalog Number | AG002LPY(AGN-PC-0QZI64) |
| Chemical Name | S-(((2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl) hexadecanethioate |
| IUPAC Name | S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl] hexadecanethioate |
| InChI | InChI=1S/C32H48O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(34)41-21-26-29(35)30(36)31(37)32(40-26)38-23-17-18-24-22(2)19-27(33)39-25(24)20-23/h17-20,26,29-32,35-37H,3-16,21H2,1-2H3/t26-,29-,30+,31-,32-/m1/s1 |
| InChI Key | XCNUAQFXJPMZLU-GEBXWWPGSA-N |
| MDL Number | MFCD04039627 |
| Molecular Formula | C32H48O8S |
| Molecular Weight | 592.7837 |
| SMILES | O=C1C=C(C)C2=C(C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)C(CSC(CCCCCCCCCCCCCCC)=O)O3)C=C2)O1 |
| Synonyms | 229644-17-1,
4-METHYLUMBELLIFERYL 6-THIO-PALMITATE-B-D-GLUCOPYRANOSIDE,
4-Methylumbelliferyl 6-thio-palmitate-beta-D-glucopyranoside,
Mu-6S-Palm-|A-Glc,
4-Methylumbelliferyl 6-Thio-palmitate-|A-D-glucopyranoside,
MFCD04039627,
ZINC77311372,
AKOS027263813,
W-201958,
4-Methyl-7-[[6-S-(1-oxohexadecyl)-6-thio-|A-D-glucopyranosyl]oxy]- 2H-1-benzopyran-2-one,
4-Methyl-7-[[6-S-(1-oxohexadecyl)-6-thio-beta-D-glucopyranosyl]oxy]-2H-1-benzopyran-2-one,
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| Complexity | 820 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 592.307g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 592.788g/mol |
| Monoisotopic Mass | 592.307g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 148A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number