Structure Database (LMSD)
Common Name
Cortisone acetate
Systematic Name
17α,21-dihydroxypregn-4-ene-3,11,20-trione acetate
Synonyms
LM ID
LMST02030120
Formula
Exact Mass
Calculate m/z
402.20424
Sum Composition
Status
Active
3D model of Cortisone acetate
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)
ITRJWOMZKQRYTA-RFZYENFJSA-N
InChi (Click to copy)
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
SMILES (Click to copy)
[C@]12(C)CC([C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)C)=O
References
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
396.56
Topological Polar Surface Area
97.74
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
3.13
Molar Refractivity
104.69
Admin
Created at
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Updated at
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