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
Main
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]
References
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