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Pterosin A-2-O-glucoside

CAT: 0931-TN8187-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8187-01Size:10 mg
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CAS Number
504432-96-6
Bioactivity
Pterosin A-2-O-glucoside, a sesquiterpene glucoside, is potentially a degradation product of an illudane-type diglucoside.
Smiles
O=C1C=2C(C[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C)=CC(C)=C(CCO)C2C
Molecular Formula
C21H30O8
Molecular Weight
410.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pterosin A-2-O-glucoside

Pteroside A2 has been reported in Pteridium caudatum with data available.

CAS Number504432-96-6
PubChem CID101242527
IUPAC Name(2S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3H-inden-1-one
Molecular FormulaC21H30O8
Molecular Weight410.5
XLogP0.1
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity585
SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C21H30O8/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1
InChIKey
JHDRWTILNYFQAW-HPCBLLCTSA-N
Chemical Structure
2D Structure
2D structure of Pterosin A-2-O-glucoside
CAS: 504432-96-6
CID: 101242527
Formula: C21H30O8
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.5
XLogP30.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass410.19406791
Monoisotopic Mass410.19406791
Topological Polar Surface Area137 Ų
Heavy Atom Count29
Formal Charge0
Complexity585
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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