Structure database (LMSD)

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LM IDLMST02030128
Common NameHydrocortisone butyrate propionate
Systematic Name11β,17α,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate
Synonyms-
Exact Mass
488.2774 (neutral)    Calculate m/z:
FormulaC28H40O7
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID636398
KEGG IDC13358
InChIKeyFOGXJPFPZOHSQS-AYVLZSQQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14
-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4
H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
SMILESC1C(C=C2CC[C@]3([C@@]4(CC[C@]([C@]4(C[C@H](O)[C@]3([H])[C@]2(C1)C)C)(OC(=O)CCC)C
(COC(=O)CC)=O)[H])[H])=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
491.85Topological Polar
Surface Area
106.97Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP4.95Molar
Refractivity
129.60