Structure Database (LMSD)
Common Name
Calusterone
Systematic Name
17β-hydroxy-7β,17-dimethylandrost-4-en-3-one
Synonyms
LM ID
LMST02020010
Formula
Exact Mass
Calculate m/z
316.24023
Sum Composition
Status
Curated
3D model of Calusterone
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
String Representations
InChiKey (Click to copy)
IVFYLRMMHVYGJH-PVPPCFLZSA-N
InChi (Click to copy)
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](C)(O)CC[C@@]4([H])[C@]3([H])[C@@H](C)CC2=CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
334.72
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.80
Molar Refractivity
92.39
Admin
Created at
-
Updated at
11th Mar 2021