Structure Database (LMSD)
Common Name
20-hydroxy-3-oxopregn-4-en-21-al
Systematic Name
20-hydroxy-3-oxopregn-4-en-21-al
Synonyms
- 20-Hydroxy-3-oxopregn-4-en-21-al
- 20-hydroxy-3-oxopregn-4-en-21-al
LM ID
LMST02030181
Formula
Exact Mass
Calculate m/z
330.219495
Sum Composition
Status
Active
3D model of 20-hydroxy-3-oxopregn-4-en-21-al
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)
HIXLXYQKUSOMDM-FYGMKCHKSA-N
InChi (Click to copy)
InChI=1S/C21H30O3/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/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2CC[C@]3([H])[C@]([H])(CC[C@]4([C@@]3([H])CC[C@@H]4C(O)C=O)C)[C@]21C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
340.87
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.98
Molar Refractivity
92.78
Admin
Created at
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Updated at
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