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Estradiol 3- (β-D-Glucuronide) (sodium)

CAT: 0804-HY-N7755-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N7755-01Size:1 mg
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Description
Estradiol 3- (β-D-Glucuronide) sodium is the glucuronic acid derivative of estradiol. Estradiol 3- (β-D-Glucuronide) sodium is radiolabeled for use in tumor imaging and biodistribution studies[1].
CAS Number
14982-12-8
UNSPSC
12352005
Hazard Statement
H302+H312+H332
Target
Estrogen Receptor/ERR
Type
Natural Products
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/estradiol-3-β-d-glucuronide-sodium.html
Purity
98
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@](CC[C@@H]2O)([H])[C@@]3([H])[C@@](CC1)([H])C4=CC=C(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O[Na])=O)C=C4CC3
Molecular Formula
C24H31NaO8
Molecular Weight
470.49
Precautions
H302+H312+H332
References & Citations
[1]Biber F Z, Unak P, Ertay T, et al. Synthesis of an estradiol glucuronide derivative and investigation of its radiopharmaceutical potential[J]. Applied radiation and isotopes, 2006, 64 (7) : 778-788.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

beta-Estradiol 3-(beta-D-glucuronide) sodium salt
CAS Number14982-12-8
PubChem CID16219308
Molecular FormulaC24H32NaO8
Molecular Weight471.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity716
SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O.[Na]
InChI
InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30);
InChIKey
QAAKKUWGHXAGFU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of beta-Estradiol 3-(beta-D-glucuronide) sodium salt
CAS: 14982-12-8
CID: 16219308
Formula: C24H32NaO8
MW: 471.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass471.19948726
Monoisotopic Mass471.19948726
Topological Polar Surface Area137 Ų
Heavy Atom Count33
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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