Structure Database (LMSD)
Common Name
(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3
Systematic Name
(5E,7E,10Z)-(1S,3R)-19-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms
- (5E,10Z)-19-fluoro-1alpha-hydroxycholecalciferol
3D model of (5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3
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)
SDBKJGWYBRQPAF-LUUWCOLKSA-N
InChi (Click to copy)
InChI=1S/C27H43FO2/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)10-11-21-15-22(29)16-26(30)23(21)17-28/h10-11,17-19,22,24-26,29-30H,5-9,12-16H2,1-4H3/b20-10+,21-11+,23-17-/t19-,22+,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
[C@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]3(C)CCC\2)/C(=C/F)/[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Regioselective synthesis of 19-fluorovitamin D via fluorination of vitamin D-sulfur dioxide adducts,
Tetrahedron Letts, 1996
Tetrahedron Letts, 1996
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
454.31
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.46
Molar Refractivity
123.65
Admin
Created at
-
Updated at
15th Jan 2024