Structure Database (LMSD)
Common Name
(24R,25S)-25,26-epoxy-1alpha,24-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,24R,25S)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol
Synonyms
- (24R,25S)-25,26-epoxy-1alpha,24-dihydroxycholecalciferol
3D model of (24R,25S)-25,26-epoxy-1alpha,24-dihydroxyvitamin 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)
FMKUQGFLXWBDRU-GYKRDULBSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-17(7-12-25(30)27(4)16-31-27)22-10-11-23-19(6-5-13-26(22,23)3)8-9-20-14-21(28)15-24(29)18(20)2/h8-9,17,21-25,28-30H,2,5-7,10-16H2,1,3-4H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC[C@@H](O)[C@]4(OC4)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 and biological evaluation of some 25,26-epoxy-1α,24-dihydroxyvitamin D3 analogues,
Bioorg Med Chem Letts, 1993
Bioorg Med Chem Letts, 1993
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
453.46
Topological Polar Surface Area
73.22
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.12
Molar Refractivity
126.03
Admin
Created at
-
Updated at
17th Mar 2022