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2α-Methyl-5α-androstan-17-one-3α-glucuronide

CAT: 0804-HY-170056-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-170056-01Size:1 mg
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Description
2α-Methyl-5α-androstan-17-one-3α-glucuronide is a metabolite of Drostanolone[1].
CAS Number
361432-78-2
UNSPSC
12352005
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Endocrinology
Smiles
C[C@@]12[C@]3([H])[C@](CC[C@@]1([H])C[C@@H]([C@@H](C2)C)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)([H])[C@@]5([H])[C@](CC3)(C(CC5)=O)C
Molecular Formula
C26H40O8
Molecular Weight
480.59
References & Citations
[1]Liu Y, et al. New drostanolone metabolites in human urine by liquid chromatography time-of-flight tandem mass spectrometry and their application for doping control. Steroids. 2016 Apr;108:61-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2alpha,3alpha,5alpha)-2-methyl-17-oxoandrostan-3-yl, beta-D-glucopyranosiduronic acid
CAS Number361432-78-2
PubChem CID132918149
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC26H40O8
Molecular Weight480.6
XLogP3
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity832
SMILES
C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C[C@@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C26H40O8/c1-12-11-26(3)13(4-5-14-15-6-7-18(27)25(15,2)9-8-16(14)26)10-17(12)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h12-17,19-22,24,28-30H,4-11H2,1-3H3,(H,31,32)/t12-,13+,14+,15+,16+,17+,19+,20+,21-,22+,24-,25+,26+/m1/s1
InChIKey
OYMOMOYFQSMAKV-ZDFLLEBVSA-N
Chemical Structure
2D Structure
2D structure of (2alpha,3alpha,5alpha)-2-methyl-17-oxoandrostan-3-yl, beta-D-glucopyranosiduronic acid
CAS: 361432-78-2
CID: 132918149
Formula: C26H40O8
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP33
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass480.27231823
Monoisotopic Mass480.27231823
Topological Polar Surface Area134 Ų
Heavy Atom Count34
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count13
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
2941782-a-Methyl-5-a-androstan-3-a-ol-17-one glucuronide
2941771-a-Methyl-5-a-androstan-3-a-ol-17-one glucuronide
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5045245α-ANDROSTAN-2α-METHYL-17β-OL-3-ONE
5030045β-ANDROSTAN-17α-METHYL-17β-OL-3-ONE
5047255α-ANDROSTAN-17α-METHYL-17β-OL-3-ONE
2941761-a-Methyl-5-a-androstan-3-a-17-b-diol glucuronide
4222702β-Cyano-17β-Hydroxy-17α-methyl-5β-androstan-3-one
5031025α-ANDROSTAN-2α-BROMO-17α-METHYL-17β-OL-3-ONE

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