Structure Database (LMSD)

Common Name
pregn-4-en-3-one
Systematic Name
pregn-4-en-3-one
Synonyms
LM ID
LMST02030150
Formula
C21H32O
Exact Mass
Calculate m/z
300.245315
Sum Composition
ST 21:2;O
Status
Curated
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)
AYGFEWYXKDFVIQ-NWSAAYAGSA-N
InChi (Click to copy)
InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(CC)[H])[C@]13[H])CCC(=O)C=2

Other Databases

CHEBI ID
36725
PubChem CID
10902673

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 325.93
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.54
Molar Refractivity 90.49

Admin

Created at
-
Updated at
-