Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030129
Common NameHydrocortisone caproate
Systematic Name11β,17,21-trihydroxypregn-4-ene-3,20-dione 21-hexanoate
Synonyms-
Exact Mass
460.2825 (neutral)    Calculate m/z:
FormulaC27H40O6
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID107423
KEGG IDC13422
InChIKeyXZSVYVIYKBHVMV-FOMYWIRZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28
)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/
t19-,20-,21-,24+,25-,26-,27-/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)CCCCC)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
468.40Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.77Molar
Refractivity
124.67