Structure Database (LMSD)

Common Name
Fludrocortisone
Systematic Name
9α-fluoro-11β,17α,21-trihydroxy-pregn-4-ene-3,20-dione
Synonyms
LM ID
LMST02030103
Status
Active
Exact Mass
Calculate m/z
380.199903
Formula
C21H29FO5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
AAXVEMMRQDVLJB-BULBTXNYSA-N
InChi (Click to copy)
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=CC(CC[C@]3(C)[C@@]1(F)[C@@H](O)C[C@]1(C)[C@@](CC[C@@]21[H])(O)C(=O)CO)=O

References

Other Databases

Wikipedia
Fludrocortisone
KEGG ID
C07004
HMDB ID
HMDB0014825
CHEBI ID
50885
PubChem CID
31378
Cayman ID
29391

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 364.52
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.02
Molar Refractivity 97.52

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Created at
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Updated at
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