Structure Database (LMSD)
Common Name
(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3
Systematic Name
(5Z,7E,22E)-(3S)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),22-cholestatetraene-3,25-diol
Synonyms
- (22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrocholecalciferol
3D model of (22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
JHSLRLZHUYHQDA-XOHKPJPJSA-N
InChi (Click to copy)
InChI=1S/C27H36F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h4,6,9-10,18,21-23,34-35H,1,5,7-8,11-16H2,2-3H3/b6-4+,19-9+,20-10-/t18-,21+,22-,23+,24-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/CC(O)(C(F)(F)F)C(F)(F)F)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
482.02
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
8.74
Molar Refractivity
125.36
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Created at
-
Updated at
15th Feb 2022