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Dehydroepiandrosterone 3beta-Glucuronide

CAT: 0572-TRC-D143175-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D143175-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5716-14-3
Synonyms
3β-Hydroxy-5-androsten-17-one Glucuronoside; Dehydroepiandrosterone 3β-Glucuronoside; Dehydroepiandrosterone Glucuronoside; Dehydroisoandrosterone 3-β-D-Glucopyranosiduronate; Dehydroisoepiandrosterone Glucuronide; (3β)-17-Oxoandrost-5-en-3-yl β-D-Glucopyranosiduronic Acid; 17-Oxo-5-androsten-3β-yl β-D-glucuronide
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]1CCC2=O
Molecular Formula
C25 H36 O8
Molecular Weight
464.548
InChI
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dehydroepiandrosterone 3-Glucuronide

Dehydroisoandrosterone 3-glucuronide is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It is functionally related to a dehydroepiandrosterone and a beta-D-glucuronic acid. It is a conjugate acid of a dehydroepiandrosterone 3-O-(beta-D-glucuronide)(1-).

CAS Number5716-14-3
PubChem CID470824
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC25H36O8
Molecular Weight464.5
XLogP1.9
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity855
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
GLONBVCUAVPJFV-PCDHEYSGSA-N
Chemical Structure
2D Structure
2D structure of Dehydroepiandrosterone 3-Glucuronide
CAS: 5716-14-3
CID: 470824
Formula: C25H36O8
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass464.24101810
Monoisotopic Mass464.24101810
Topological Polar Surface Area134 Ų
Heavy Atom Count33
Formal Charge0
Complexity855
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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