Structure database (LMSD)

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LM IDLMST03010008
Common Name26,26,26,27,27,27-hexafluoro-25-hydroxyvitamin D2
Systematic Name(5E,7E,22E)-(3S)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),22-
ergostatetraene-3,25-diol
Synonyms26,26,26,27,27,27-hexafluoro-25-hydroxyergocalciferol
Exact Mass
520.2776 (neutral)    Calculate m/z:
FormulaC28H38F6O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0339
PubChem CID56940695
InChIKeyWIHFNGKRMGPABR-SBFIBYMCSA-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
SMILESC1CC(=C)/C(/C[C@H]1O)=C/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(O)(C(
F)(F)F)C(F)(F)F)([H])[C@@]2(C)CCC/1
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