Structure Database (LMSD)
Common Name
18-oxo-dihydrocortisol
Systematic Name
5β-Pregnane-11β,17α,21-triol-3,20-dione-18-al
Synonyms
- 11beta,17,21-Trihydroxy-3,20-dioxo-5beta-pregnan-18-al
LM ID
LMST02030297
Formula
Exact Mass
Calculate m/z
378.20424
Sum Composition
Status
Active
3D model of 18-oxo-dihydrocortisol
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)
BTTLJNRZXYMCBD-RYZABUCPSA-N
InChi (Click to copy)
InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h11-12,14-16,18,22,25,27H,2-10H2,1H3/t12-,14+,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@@H](O)C[C@]1(C=O)[C@@](O)(C(CO)=O)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
367.24
Topological Polar Surface Area
111.90
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
1.90
Molar Refractivity
97.07
Reactions
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Admin
Created at
25th Aug 2022
Updated at
25th Aug 2022