Structure database (LMSD)

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LM IDLMST03020024
Common Name26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-
27-norcholecalciferol
Systematic Name(5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,
25-diol
Synonyms-
Exact Mass
440.2902 (neutral)    Calculate m/z:
FormulaC26H39F3O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0025
PubChem CID9547284
InChIKeyQZGLVEKNRHZOIB-PXKDVQFDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H39F3O2/c1-17-9-12-21(30)16-20(17)11-10-19-7-5-15-25(3)22(13-14-23(1
9)25)18(2)6-4-8-24(31)26(27,28)29/h10-11,18,21-24,30-31H,1,4-9,12-16H2,2-3H3/b19
-10+,20-11-/t18-,21+,22-,23+,24?,25-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)C(F)(F)F)([H])[C@@]3(C)C
CC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
449.15Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.75Molar
Refractivity
119.95