Structure Database (LMSD)

Common Name
megestrol
Systematic Name
17-hydroxypregna-4,6-diene-3,20-dione
Synonyms
  • 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione
  • Megestrol
LM ID
LMST02030177
Formula
C21H28O3
Exact Mass
Calculate m/z
328.203845
Sum Composition
ST 21:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
JBVNBBXAMBZTMQ-CEGNMAFCSA-N
InChi (Click to copy)
InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
SMILES (Click to copy)
C1C[C@@](C(=O)C)(O)[C@@]2(C)CC[C@]3([H])[C@@]4(C)CCC(=O)C=C4C=C[C@@]3([H])[C@@]21[H]

Other Databases

Wikipedia
megestrol
KEGG ID
C07120
HMDB ID
HMDB0014495
PubChem CID
3080587

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 338.23
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.90
Molar Refractivity 92.76

Admin

Created at
-
Updated at
-