Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03010009
Common Name26,26,26,27,27,27-hexafluoro-25-hydroxyvitamin D2 / 26,26,26,27,27,27-
hexafluoro-25-hydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(3S)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),22-
ergostatetraene-3,25-diol
Synonyms-
Exact Mass
520.2776 (neutral)    Calculate m/z:
FormulaC28H38F6O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0340
PubChem CID9547225
InChIKeyWIHFNGKRMGPABR-JNCRGLETSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38F6O2/c1-17-8-12-22(35)16-21(17)11-10-20-6-5-15-25(4)23(13-14-24(2
0)25)18(2)7-9-19(3)26(36,27(29,30)31)28(32,33)34/h7,9-11,18-19,22-24,35-36H,1,5-
6,8,12-16H2,2-4H3/b9-7+,20-10+,21-11-/t18-,19?,22+,23-,24+,25-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(C)C(O)(C(F)(F)F)C(F)(F)F
)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
499.32Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP8.99Molar
Refractivity
129.91