Neosmitilbin

CAT: 0127-BUP16285-03Size: 10 mgDry Ice: NoHazardous: No

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CAS Number

54081-47-9

Synonyms

Neoastilbin

Purity

=98%

Smiles

C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

Chemical Information

Neoastilbin

Neoastilbin is a flavanone glycoside that is ()-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is a member of 4'-hydroxyflavanones, an alpha-L-rhamnoside, a tetrahydroxyflavanone, a member of 3'-hydroxyflavanones, a monosaccharide derivative and a flavanone glycoside. It is functionally related to a (-)-taxifolin. It is an enantiomer of an astilbin.

CAS Number	54081-47-9
PubChem CID	442437
IUPAC Name	(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular Formula	C21H22O11
Molecular Weight	450.4
XLogP	0.4
Topological Polar Surface Area	186
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Heavy Atom Count	32
Formal Charge	0
Complexity	676

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1

InChIKey

ZROGCCBNZBKLEL-MFSALPCASA-N

Chemical Structure

2D Structure

CAS: 54081-47-9

CID: 442437

Formula: C21H22O11

MW: 450.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	450.4
XLogP3	0.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Exact Mass	450.11621151
Monoisotopic Mass	450.11621151
Topological Polar Surface Area	186 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	676
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TN1975-01	Neosmitilbin

Neosmitilbin

Chemical Information

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