Structure Database (LMSD)
Common Name
18-Oxocortisol
Systematic Name
Synonyms
LM ID
LMST02030194
Formula
Exact Mass
Calculate m/z
376.18859
Sum Composition
Status
Active
3D model of 18-Oxocortisol
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)
XUQWWIFROYJHCU-FJNAKSJRSA-N
InChi (Click to copy)
InChI=1S/C21H28O6/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/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C=O)[C@](O)(C(=O)CO)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
364.60
Topological Polar Surface Area
111.90
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
1.82
Molar Refractivity
97.05
Admin
Created at
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Updated at
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