Structure Database (LMSD)
Systematic Name
5β-androstane-3,17-dione
Synonyms
LM ID
LMST02020058
Formula
Exact Mass
Calculate m/z
288.20893
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)
RAJWOBJTTGJROA-QJISAEMRSA-N
InChi (Click to copy)
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O)=O
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
300.12
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.17
Molar Refractivity
81.74
Admin
Created at
-
Updated at
9th Jun 2022