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20943-16-2 | 2H-1-Benzopyran-2-one, 3-acetyl-7-(β-D-glucopyranosyloxy)-
CAS No: 20943-16-2 Catalog No: AG002K93 MDL No:
Product Description
Catalog Number:
AG002K93
Chemical Name:
2H-1-Benzopyran-2-one, 3-acetyl-7-(β-D-glucopyranosyloxy)-
CAS Number:
20943-16-2
Molecular Formula:
C17H18O9
Molecular Weight:
366.3194
IUPAC Name:
3-acetyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
InChI:
InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1
InChI Key:
KYVGMGQCZKBVDT-OWVAZHOYSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c(c3)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
366.095g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
366.322g/mol
Monoisotopic Mass:
366.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
Literature
| Title | Journal |
|---|---|
| In vitro evaluation of the sensitization potential of weak contact allergens using langerhans-like dendritic cells and autologous T cells. | Toxicology 20000407 |
| Evaluation of the capacity of dendritic cells derived from cord blood CD34+ precursors to present haptens to unsensitized autologous T cells in vitro. | The Journal of investigative dermatology 19980401 |
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