Structure database (LMSD)

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LM IDLMST02020057
Common NameTestosterone acetate
Systematic Name17β-hydroxyandrost-4-en-3-one, 17-acetate
Synonyms-
Exact Mass
330.2195 (neutral)    Calculate m/z:
FormulaC21H30O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
AbbrevST 21:3;O3
PubChem CID92145
KEGG IDC03027
HMDB IDHMDB0062780
CHEBI ID16524
CAYMAN ID26915
InChIKeyDJPZSBANTAQNFN-PXQJOHHUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
340.87Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP4.74Molar
Refractivity
92.78