Structure Database (LMSD)

Common Name
Testosterone acetate
Systematic Name
17β-hydroxyandrost-4-en-3-one, 17-acetate
Synonyms
LM ID
LMST02020057
Formula
C21H30O3
Exact Mass
Calculate m/z
330.219495
Sum Composition
ST 21:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

Biological Context

Testosterone acetate is an analytical reference standard categorized as an anabolic androgenic steroid.1,2 It is an ester of the naturally occurring androgen, testosterone (ISO60154). Testosterone acetate is regulated as a Schedule III compound in the United States. This product is intended for research and forensic applications.

This information has been provided by Cayman Chemical

References

1. Tretzel, L., Thomas, A., Geyer, H., et al. Use of dried blood spots in doping control analysis of anabolic steroid esters. J. Pharm. Biomed. Anal. 96, 21-30 (2014).
2. Forsdahl, G., Erceg, D., Geisendorfer, T., et al. Detection of testosterone esters in blood. Drug Test Anal. 7(11-12), 983-989 (2015).

String Representations

InChiKey (Click to copy)
DJPZSBANTAQNFN-PXQJOHHUSA-N
InChi (Click to copy)
InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CCC1=CC(CC[C@]21C)=O)OC(=O)C

Other Databases

KEGG ID
C03027
HMDB ID
HMDB0062780
CHEBI ID
16524
PubChem CID
92145
Cayman ID
26915

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 340.87
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.74
Molar Refractivity 92.78

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Updated at
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