Structure Database (LMSD)
Common Name
21-hydroxyallopregnanolone
Systematic Name
3α,21-dihydroxy-5α-pregnane-20-one
Synonyms
- Tetrahydrodeoxycorticosterone
LM ID
LMST02030132
Formula
Exact Mass
Calculate m/z
334.250795
Sum Composition
Status
Active
3D model of 21-hydroxyallopregnanolone
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)
CYKYBWRSLLXBOW-GDYGHMJCSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/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(=O)CO)CC[C@@]21[H]
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
346.15
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.14
Molar Refractivity
94.32
Admin
Created at
-
Updated at
20th Feb 2023