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14736-58-4 | [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'R,3R,3'R)-
CAS No: 14736-58-4 Catalog No: AG002Q9O MDL No:
Product Description
Catalog Number:
AG002Q9O
Chemical Name:
[3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'R,3R,3'R)-
CAS Number:
14736-58-4
Molecular Formula:
C30H22O11
Molecular Weight:
558.4891
IUPAC Name:
(2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
InChI:
InChI=1S/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27-,28+,29+/m0/s1
InChI Key:
AFDANKUHSLVEBJ-BENTYHEHSA-N
SMILES:
Oc1ccc(cc1)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
UNII:
271565679C
Properties
Complexity:
960
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
558.116g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
558.495g/mol
Monoisotopic Mass:
558.116g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
194A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Antioxidative and chemopreventive properties of Vernonia amygdalina and Garcinia biflavonoid. | International journal of environmental research and public health 20110601 |
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