Structure database (LMSD)

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LM IDLMST03010010
Common Name(24RS)-28,28,28-trifluoro-25-hydroxyvitamin D2 / (24RS)-28,28,28-trifluoro-25-
hydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(3S,24RS)-28,28,28-trifluoro-9,10-seco-5,7,10(19),22-
ergostatetraene-3,25-diol
Synonyms-
Exact Mass
466.3059 (neutral)    Calculate m/z:
FormulaC28H41F3O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0344
PubChem CID9547226
InChIKeyCQXQBTDUDMEGPA-PQSCPWQBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H41F3O2/c1-18-8-12-22(32)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(26(3,4)33)28(29,30)31/h9-11,15,19,22-25,32-33H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1
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SMILES
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(C(F)(F)F)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
481.11Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP8.16Molar
Refractivity
129.02