Structure Database (LMSD)
Common Name
23,23-difluoro-25-hydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S)-23,23-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms
- 23,23-difluoro-25-hydroxycholecalciferol
3D model of 23,23-difluoro-25-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)
QHPKSIWDAYRSIM-CMOHYRQESA-N
InChi (Click to copy)
InChI=1S/C27H42F2O2/c1-18-8-11-22(30)15-21(18)10-9-20-7-6-14-26(5)23(12-13-24(20)26)19(2)16-27(28,29)17-25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23-,24+,26-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC(F)(F)CC(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)
Synthesis of 23,23-Difluoro-25-Hydroxyvitamin D3.,
Tetrahedron, 1984
Tetrahedron, 1984
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
460.38
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.84
Molar Refractivity
124.51
Admin
Created at
-
Updated at
19th Jan 2022