Isoastilbin

CAT: 0926-FI74538-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FI74538-03Size:10 mg

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CAS Number

54081-48-0

MDL Number

MFCD20274680

Smiles

O ([C@H]1[C@H] (OC=2C (C1=O) =C (O) C=C (O) C2) C3=CC (O) =C (O) C=C3) [C@H]4[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O4

Molecular Formula

C21H22O11

Molecular Weight

450.39 g/mol

Controlled

Chemical Information

Isoastilbin

CID 9981176 has been reported in Neolitsea aurata, Smilax corbularia, and other organisms with data available.

CAS Number	54081-48-0
PubChem CID	9981176
IUPAC Name	(2R,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-OOHAXVOVSA-N

Chemical Structure

2D Structure

CAS: 54081-48-0

CID: 9981176

Formula: C21H22O11

MW: 450.4

Interactive 3D Structure

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View on PubChem Raw 3D data

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
HY-N4005-01	Isoastilbin

Isoastilbin

Chemical Information

Alternative Products

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