Structure Database (LMSD)
Common Name
(5E)-1beta-hydroxy-3-epivitamin D3
Systematic Name
(5E,7E)-(1R,3S)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms
- (5E)-1beta-hydroxy-3-epicholecalciferol
3D model of (5E)-1beta-hydroxy-3-epivitamin 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)
OFHCOWSQAMBJIW-MKHSSBMQSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+/t19-,23+,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
[C@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(C)C)/C(=C)[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Ring A-stereoisomers of 1-hydroxyvitamin D3 and their relative binding affinities for the intestinal 1α,25-dihydroxyvitamin D3 receptor protein,
Bioorg Chem, 1985
Bioorg Chem, 1985
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
448.24
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.16
Molar Refractivity
123.60
Admin
Created at
-
Updated at
1st Dec 2023