Structure Database (LMSD)
Common Name
3beta-hydroxy-5beta-pregnan-20-one
Systematic Name
3β-hydroxy-5β-pregnan-20-one
Synonyms
- (3beta,5beta)-3-hydroxypregnan-20-one
- 3beta-Hydroxy-5beta-pregnane-20-one
- 3beta-hydroxy-5beta-pregnane-20-one
- 3beta-hydroxy-5beta-tetrahydroprogesterone
- epipregnanolone
LM ID
LMST02030185
Formula
Exact Mass
Calculate m/z
318.25588
Sum Composition
Status
Active
3D model of 3beta-hydroxy-5beta-pregnan-20-one
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)
AURFZBICLPNKBZ-GRWISUQFSA-N
InChi (Click to copy)
InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@]13[H]
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
337.36
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.88
Molar Refractivity
92.42
Admin
Created at
-
Updated at
9th Jun 2022