Structure Database (LMSD)
Common Name
24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-24a-homovitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24,24-difluoro-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-24a-homocholecalciferol
3D model of 24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-24a-homovitamin 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)
DADIFVNVEURWKL-OXZNTLLFSA-N
InChi (Click to copy)
InChI=1S/C30H48F2O3/c1-6-29(35,7-2)19-30(31,32)16-14-20(3)25-12-13-26-22(9-8-15-28(25,26)5)10-11-23-17-24(33)18-27(34)21(23)4/h10-11,20,24-27,33-35H,4,6-9,12-19H2,1-3,5H3/b22-10+,23-11-/t20-,24-,25-,26+,27+,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC(F)(F)CC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Calcium regulating activity of 24a-homo-24,24-difluoro-1 alpha,25-dihydroxyvitamin D3 and 26,27-dimethyl-24,24-difluoro-1 alpha,25-dihydroxyvitamin D3.,
Calcif Tissue Int, 1993
Calcif Tissue Int, 1993
Pubmed ID:
8287319
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
521.07
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
8.27
Molar Refractivity
140.27
Admin
Created at
-
Updated at
30th Nov 2023