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Beta-Estradiol 3-(Beta-D-Glucuronide) Sodium

CAT: 0572-TRC-E888978-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E888978-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14982-12-8
Synonyms
β-D-Glucopyranosiduronic acid, (17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl, sodium salt (1:1) (ACI); Glucopyranosiduronic acid, 17β-hydroxyestra-1,3,5(10)-trien-3-yl, monosodium salt, β-D- (8CI); Sodium (17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucop
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
C[C@@]12[C@]([C@]3([C@@](C=4C(CC3)=CC(O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)=CC4)(CC1)[H])[H])(CC[C@@H]2O)[H].[Na]
Molecular Formula
C24 H32 O8 . Na
Molecular Weight
471.5
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);/q;+1/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+;/m1./s1
Additionnal Information
IUPAC name: sodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

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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