Structure Database (LMSD)
Common Name
15beta-hydroxy-5beta-pregnan-3,20-dione
Systematic Name
15β-hydroxy-5β-pregnan-3,20-dione
Synonyms
- 5beta-pregnan-15beta-ol-3,20-dione
LM ID
LMST02030310
Formula
Exact Mass
Calculate m/z
332.235145
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 15beta-hydroxy-5beta-pregnan-3,20-dione
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KNGHISXLFKDPCP-WFIJERTNSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,21-/m1/s1
SMILES (Click to copy)
C1C[C@@]2([H])[C@@](C)([C@@]3([H])CC[C@@]4([C@@H](C(=O)C)C[C@@H](O)[C@@]4([H])[C@]13[H])C)CCC(=O)C2
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
343.51
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.06
Molar Refractivity
92.81
Admin
Created at
5th Dec 2023
Updated at
5th Dec 2023