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26296-54-8 | 9,10-Anthracenedione, 1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl-
CAS No: 26296-54-8 Catalog No: AG002SLO MDL No:MFCD22124988
Product Description
Catalog Number:
AG002SLO
Chemical Name:
9,10-Anthracenedione, 1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl-
CAS Number:
26296-54-8
Molecular Formula:
C22H22O10
Molecular Weight:
446.4041
MDL Number:
MFCD22124988
IUPAC Name:
1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
InChI:
InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
InChI Key:
WLXGUTUUWXVZNM-DQMLXFRHSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
715
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
446.121g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
446.408g/mol
Monoisotopic Mass:
446.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
163A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Sulfemodin 8-O-beta-D-glucoside, a new sulfated anthraquinone glycoside, and antioxidant phenolic compounds from Rheum emodi. | Journal of natural products 20030801 |
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