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Ethynyl estradiol 17-β-D-glucuronide

CAT: 0931-TSW-00730-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TSW-00730-01Size:100 mg
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CAS Number
75803-39-3
Bioactivity
Ethynyl estradiol 17-β-D-glucuronide is a biochemical reagent utilized in the field of glycobiology research. Glycobiology examines the structure, synthesis, biology, and evolution of sugars. This scientific area involves carbohydrate chemistry, the enzymology of glycan formation and degradation, protein-glycan recognition, and the role of glycans in biological systems. It is closely linked to fundamental research, biomedicine, and biotechnology.
Smiles
C#C[C@]1([C@@]2([C@@]([C@@]3([H])[C@](C4=CC=C(O)C=C4CC3)([H])CC2)([H])CC1)C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O
Molecular Formula
C26H32O8
Molecular Weight
472.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethynyl estradiol 17-b-D-glucuronide
CAS Number75803-39-3
PubChem CID90475920
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC26H32O8
Molecular Weight472.5
XLogP2.3
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity853
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19+,20+,21-,22+,24+,25+,26+/m1/s1
InChIKey
SQQXJBRONRGLRT-LPVANVSSSA-N
Chemical Structure
2D Structure
2D structure of Ethynyl estradiol 17-b-D-glucuronide
CAS: 75803-39-3
CID: 90475920
Formula: C26H32O8
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass472.20971797
Monoisotopic Mass472.20971797
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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