Structure database (LMSD)

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LM IDLMST02030123
Common NameParamethasone acetate (W)
Systematic Name6α-fluoro-11β,17α,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione acetate
Synonyms-
Exact Mass
434.2105 (neutral)    Calculate m/z:
FormulaC24H31FO6
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID443928
KEGG IDC12656
InChIKeyHYRKAAMZBDSJFJ-LFDBJOOHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-2
3(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4
H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1
SMILES[C@]12([C@]([H])([C@H](C[C@]3(C)[C@@]([C@H](C)C[C@]31[H])(O)C(=O)COC(=O)C)O)[C@@
]1(C)C=CC(=O)C=C1[C@@H](F)C2)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
419.93Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.47Molar
Refractivity
111.45