Structure Database (LMSD)

Common Name
Calusterone
Systematic Name
17β-hydroxy-7β,17-dimethylandrost-4-en-3-one
Synonyms
LM ID
LMST02020010
Formula
C21H32O2
Exact Mass
Calculate m/z
316.24023
Sum Composition
ST 21:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
The platelet-stimulating effects of 7-beta, 17-alpha-dimethyltestosterone (calusterone).,
Blood, 1972
Pubmed ID: 5078927

Other Databases

Wikipedia
Calusterone
HMDB ID
HMDB04627
CHEBI ID
135356
LIPIDBANK ID
SST0035
PubChem CID
28204

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