Structure Database (LMSD)
Common Name
(5E)-(22S)-22-hydroxy-24,25,26,27-tetranorvitamin D3
Systematic Name
(5E,7E)-(3S,22S)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol
Synonyms
- (5E)-(22S)-22-hydroxy-24,25,26,27-tetranorcholecalciferol
3D model of (5E)-(22S)-22-hydroxy-24,25,26,27-tetranorvitamin 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
String Representations
InChiKey (Click to copy)
HPIRTWXNAZXKAX-VVOWECSZSA-N
InChi (Click to copy)
InChI=1S/C23H36O2/c1-15-7-10-20(25)14-19(15)9-8-18-6-5-13-23(4)21(11-12-22(18)23)16(2)17(3)24/h8-9,16-17,20-22,24-25H,1,5-7,10-14H2,2-4H3/b18-8+,19-9+/t16-,17+,20+,21-,22+,23-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])[C@H](C)O)([H])[C@@]3(C)CCC\2)/C(=C)CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
379.04
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
5.75
Molar Refractivity
105.20
Admin
Created at
-
Updated at
17th Jan 2024