Structure Database (LMSD)

Common Name
Cortisone acetate
Systematic Name
17α,21-dihydroxypregn-4-ene-3,11,20-trione acetate
Synonyms
LM ID
LMST02030120
Status
Active
Exact Mass
Calculate m/z
402.20424
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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Created at
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Updated at
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