Structure database (LMSD)

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LM IDLMST02030121
Common NameHydrocortisone cypionate (W)
Systematic Name17-(3-cyclopentyl-1-propionyl)-11β,17α,21-trihydroxypregn-4-ene-3,20-dione
Synonyms-
Exact Mass
486.2981 (neutral)    Calculate m/z:
FormulaC29H42O6
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID223253
KEGG IDC08176
InChIKeyDLVOSEUFIRPIRM-KAQKJVHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23
(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16
-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
SMILES[C@]12(C)C[C@@H]([C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)
C(=O)COC(=O)CCC1CCCC1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
490.64Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.16Molar
Refractivity
131.72