Structure Database (LMSD)
Common Name
5(E)-1beta,25-dihydroxy-24-epivitamin D2
Systematic Name
(5E,7E,22E)-(1R,3R,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol
Synonyms
- 5(E)-1beta,25-dihydroxy-24-epiergocalciferol
3D model of 5(E)-1beta,25-dihydroxy-24-epivitamin D2
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)
ZGLHBRQAEXKACO-KBDRSJMLSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12+/t18-,19-,23-,24-,25+,26-,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@@H](C)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C(=C)[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis of 1α,25-dihydroxyvitamin D2, its 24 epimer and related isomers, and their binding affinity for the 1,25-dihydroxyvitamin D3 receptor,
Bioorg Chem, 1985
Bioorg Chem, 1985
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
471.69
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.59
Molar Refractivity
130.03
Admin
Created at
-
Updated at
24th Feb 2022