Structure Database (LMSD)
Systematic Name
19-hydroxyandrost-4-ene-3,17-dione
Synonyms
LM ID
LMST02020067
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
3D model of
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
String Representations
InChiKey (Click to copy)
XGUHPTGEXRHMQQ-BGJMDTOESA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
SMILES (Click to copy)
[C@]12(CO)CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CCC(=O)[C@]3(CC[C@]21[H])C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
306.27
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.34
Molar Refractivity
83.62
Admin
Created at
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Updated at
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