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
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]
Other Databases
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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