Structure Database (LMSD)
Common Name
(24RS)-28,28,28-trifluoro-25-hydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(3S,24RS)-28,28,28-trifluoro-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol
Synonyms
- (24RS)-28,28,28-trifluoro-25-hydroxyergocalciferol
3D model of (24RS)-28,28,28-trifluoro-25-hydroxyvitamin D2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CQXQBTDUDMEGPA-PQSCPWQBSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Preparation of Fluorine-Modified 25-Hydroxyvitamin D2 : 28,28,28-Trifluoro-, 26,26,26,27,27,27-Hexafluoro- and 28-Nor-26,26,26,27,27,27-Hexafluoro-25-Hydroxyvitamin D2,
Tetrahedron Letts, 1988
Tetrahedron Letts, 1988
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
481.11
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
8.16
Molar Refractivity
129.02
Admin
Created at
-
Updated at
8th Mar 2021