Structure Database (LMSD)
Common Name
5alpha-Androstane-3,11,17-trione
Systematic Name
5α-Androstane-3,11,17-trione
Synonyms
LM ID
LMST02020130
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
3D model of 5alpha-Androstane-3,11,17-trione
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Optimizing the extraction and analysis of DHEA sulfate, corticosteroids and androgens in urine: application to a study of the influence of corticosteroid intake on urinary steroid profiles.,
Anal Bioanal Chem, 2004
Anal Bioanal Chem, 2004
Pubmed ID:
15372133
String Representations
InChiKey (Click to copy)
VRHVOUYZPKSINF-XNTXBEAUSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1
SMILES (Click to copy)
C1CC(=O)C[C@]2([H])CC[C@@]3([H])[C@@]4(CCC(=O)[C@@]4(C)CC(=O)[C@]3([H])[C@@]12C)[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume
306.27
Topological Polar Surface Area
51.21
Hydrogen Bond Donors
Hydrogen Bond Acceptors
3
logP
3.35
Molar Refractivity
82.13
Admin
Created at
13th Mar 2023
Updated at
13th Mar 2023