Structure Database (LMSD)
Common Name
25-hydroxy-16,17-didehydrovitamin D3
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19),16-cholestatetraene-3,25-diol
Synonyms
- 25-hydroxy-16,17-didehydrocholecalciferol
3D model of 25-hydroxy-16,17-didehydrovitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
An evaluation of 1,25-dihydroxyvitamin D3 analogues on the proliferation and differentiation of cultured human keratinocytes, calcium metabolism and the differentiation of human HL-60 cells,
J Nutr Biochem, 1993
J Nutr Biochem, 1993
String Representations
InChiKey (Click to copy)
KUUGNMDWOAKHHG-JQJQXOMGSA-N
InChi (Click to copy)
InChI=1S/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC=C([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
445.60
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.23
Molar Refractivity
123.65
Admin
Created at
-
Updated at
31st May 2022