Structure Database (LMSD)
Common Name
20beta-Pregnanediol
Systematic Name
5β-Pregnane-3α,20β-diol
Synonyms
LM ID
LMST02030202
Formula
Exact Mass
Calculate m/z
320.271531
Sum Composition
Status
Curated
3D model of 20beta-Pregnanediol
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
String Representations
InChiKey (Click to copy)
YWYQTGBBEZQBGO-OQOYYRQQSA-N
InChi (Click to copy)
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@H](C)O)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
340.00
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
4.96
Molar Refractivity
93.93
Admin
Created at
-
Updated at
25th Dec 2024