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Testosterone b-D-glucuronide

CAT: 0926-MT08814-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-MT08814-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1180-25-2
Synonyms
Epitestosteroneglucuronide; (17beta) -3-Oxoandrost-4-en-17-yl-beta-D-glucopyranosiduronic acid
MDL Number
MFCD00056482
Smiles
C[C@]12CC[C@H]3[C@H] ([C@@H]1CC[C@@H]2O[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) C (=O) O) O) O) O) CCC5=CC (=O) CC[C@]35C
Molecular Formula
C25H36O8
Molecular Weight
464.55 g/mol
Controlled
Yes

Chemical Information

Testosterone glucuronide

Testosterone 17-glucosiduronic acid is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid, a 3-oxo steroid and an enone. It is functionally related to a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).

CAS Number1180-25-2
PubChem CID108192
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC25H36O8
Molecular Weight464.5
XLogP2
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]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
NIKZPECGCSUSBV-HMAFJQTKSA-N
Chemical Structure
2D Structure
2D structure of Testosterone glucuronide
CAS: 1180-25-2
CID: 108192
Formula: C25H36O8
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP32
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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