Arctiin

CAT: 0127-BUP11766-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11766-02Size:50 mg

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CAS Number

20362-31-6

Synonyms

Arctigenin-4-glucoside, Arctii, NSC 315527

Purity

=98%

Smiles

COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC

Chemical Information

Arctiin

Arctiin is a glycoside and a lignan.

CAS Number	20362-31-6
PubChem CID	100528
IUPAC Name	(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Molecular Formula	C27H34O11
Molecular Weight	534.6
XLogP	1.8
Topological Polar Surface Area	153
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Heavy Atom Count	38
Formal Charge	0
Complexity	753

SMILES

COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

InChI

InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

InChIKey

XOJVHLIYNSOZOO-SWOBOCGESA-N

Chemical Structure

2D Structure

CAS: 20362-31-6

CID: 100528

Formula: C27H34O11

MW: 534.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	534.6
XLogP3	1.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	534.21011190
Monoisotopic Mass	534.21011190
Topological Polar Surface Area	153 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	753
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
MA08140-01	Arctiin
sc-202064	(-) -Arctiin

Arctiin

Chemical Information

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