Structure Database (LMSD)
Systematic Name
21-Hydroxy-5b-pregnane-3,11,20-trione
Synonyms
LM ID
LMST02030196
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZDUVZJUTJOBJHS-HNEBDTNWSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,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(C(=O)CO)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
349.66
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
3.24
Molar Refractivity
93.20
Admin
Created at
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Updated at
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