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29706-59-0 | 9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-3-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-
CAS No: 29706-59-0 Catalog No: AG002Z61 MDL No:
Product Description
Catalog Number:
AG002Z61
Chemical Name:
9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-3-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-
CAS Number:
29706-59-0
Molecular Formula:
C26H28O14
Molecular Weight:
564.4921
IUPAC Name:
1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
InChI:
InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1
InChI Key:
NVKNRXOMCYTFJF-WFLOGZPDSA-N
SMILES:
OCc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
Properties
Complexity:
918
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
564.148g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
564.496g/mol
Monoisotopic Mass:
564.148g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
233A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
Literature
| Title | Journal |
|---|---|
| Chemical structure determination of DNA bases modified by active metabolites of lucidin-3-O-primeveroside. | Chemical research in toxicology 20100101 |
| Antimicrobial anthraquinones from Morinda angustifolia. | Fitoterapia 20081201 |
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