Structure Database (LMSD)
Systematic Name
5β-Pregnane-17α-ol-3,11,20-trione
Synonyms
- 17alpha-hydroxy-5beta-Pregnane-3,11,20-trione
LM ID
LMST02030291
Formula
Exact Mass
Calculate m/z
346.21441
Sum Composition
Status
Active
3D model of
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)
QFXXVTGREOEPLZ-QHDBMQRRSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13,15-16,18,25H,4-11H2,1-3H3/t13-,15+,16+,18-,19+,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)[C@@](O)(C(=O)C)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
349.66
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
3.38
Molar Refractivity
93.27
Reactions
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Admin
Created at
25th Aug 2022
Updated at
25th Aug 2022