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Arctiin

CAT: 0607-N1627-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-N1627-50Size:50 mg
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Description
HIV-I integrase/DNA topoisomerase II inhibitor
CAS Number
20362-31-6
Product Name Alternative
(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
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
≥23.3 mg/mL in DMSO; insoluble in H2O; ≥17.23 mg/mL in EtOH with ultrasonic
Smiles
O[C@@H]1[C@@H](O)[C@@H]([C@@H](CO)O[C@H]1OC(C=C2)=C(OC)C=C2C[C@@H](C(OC3)=O)[C@H]3CC4=CC(OC)=C(OC)C=C4)O
Molecular Formula
C27H34O11
Molecular Weight
534.55
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Arctiin

Arctiin is a glycoside and a lignan.

CAS Number20362-31-6
PubChem CID100528
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 FormulaC27H34O11
Molecular Weight534.6
XLogP1.8
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity753
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
2D structure of Arctiin
CAS: 20362-31-6
CID: 100528
Formula: C27H34O11
MW: 534.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.6
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass534.21011190
Monoisotopic Mass534.21011190
Topological Polar Surface Area153 Ų
Heavy Atom Count38
Formal Charge0
Complexity753
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MA08140-01Arctiin
sc-202064(-) -Arctiin

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