Nothofagin

CAT: 0127-BUP12056-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12056-02Size:10 mg

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CAS Number

11023-94-2

Purity

=98%

Smiles

OC1=C(C(O)=CC(O)=C1C(CCC2=CC=C(O)C=C2)=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

Chemical Information

Nothofagin

nothofagin has been reported in Aspalathus linearis with data available.

CAS Number	11023-94-2
PubChem CID	21722188
IUPAC Name	3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
Molecular Formula	C21H24O10
Molecular Weight	436.4
XLogP	0.2
Topological Polar Surface Area	188
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Heavy Atom Count	31
Formal Charge	0
Complexity	595

SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1

InChIKey

VZBPTZZTCBNBOZ-VJXVFPJBSA-N

Chemical Structure

2D Structure

CAS: 11023-94-2

CID: 21722188

Formula: C21H24O10

MW: 436.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	436.4
XLogP3	0.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	436.13694696
Monoisotopic Mass	436.13694696
Topological Polar Surface Area	188 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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
TN1996-01	Nothofagin

Nothofagin

Chemical Information

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