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4-Hydroxyestradiol 3-O-Beta-D-Glucuronide

CAT: 0572-TRC-H941605-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H941605-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
90746-94-4
Synonyms
(17beta)-4,17-Dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-Glucopyranosiduronic Acid; 4-Hydroxyestradiol 3-Glucuronide; Estrane beta-D-Glucopyranosiduronic Acid derivative
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1CC[C@@H]2O
Molecular Formula
C24H32O9
Molecular Weight
464.51
Shipping Conditions
Room Temperature

Chemical Information

4-Hydroxyestradiol 3-O-b-D-Glucuronide

4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid, a 17beta-hydroxy steroid and a 4-hydroxy steroid. It is functionally related to a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).

CAS Number90746-94-4
PubChem CID101608815
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-4,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC24H32O9
Molecular Weight464.5
XLogP2
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity747
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,16,18-21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
HGCOILRQOIIUJW-ICTMVFLBSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxyestradiol 3-O-b-D-Glucuronide
CAS: 90746-94-4
CID: 101608815
Formula: C24H32O9
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP32
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass464.20463259
Monoisotopic Mass464.20463259
Topological Polar Surface Area157 Ų
Heavy Atom Count33
Formal Charge0
Complexity747
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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Alternative Products

CatalogName
4327534-Hydroxyestradiol 3-O-β-D-Glucuronide
MH45075-014-Hydroxyestradiol-3-O-b-D-glucuronide
293708-014-Hydroxyestradiol 3-O-b-D-glucuronide
MH45076-014-Hydroxyestradiol-4-O-b-D-glucuronide
293709-014-Hydroxyestradiol 4-O-b-D-glucuronide
MH45077-014-Hydroxyestradiol 17-O-b-D-glucuronide
4327544-Hydroxyestradiol 4-O-β-D-Glucuronide Sodium Salt
MH45069-012-Hydroxyestradiol 3-O-b-D-glucuronide
MH45070-012-Hydroxyestradiol-17-O-b-D-glucuronide
MH45068-012-Hydroxyestradiol-2-O-b-D-glucuronide

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