Structure Database (LMSD)
Common Name
(22Z)-1alpha-hydroxy-22,23-didehydrovitamin D3
Systematic Name
(5Z,7E,22Z)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3-diol
Synonyms
- (22Z)-1alpha-hydroxy-22,23-didehydrocholecalciferol
3D model of (22Z)-1alpha-hydroxy-22,23-didehydrovitamin 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)
ZSUIJCISCOHNAH-KSUYYQENSA-N
InChi (Click to copy)
InChI=1S/C27H42O2/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/h6,9,11-12,18-19,23-26,28-29H,4,7-8,10,13-17H2,1-3,5H3/b9-6-,21-11+,22-12-/t19-,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@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)/C=C\CC(C)C)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Delta22-Unsaturated analogs of vitamin D3 and their C(1)-hydroxylated derivatives,
Bioorg Chem, 1987
Bioorg Chem, 1987
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
445.60
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
6.94
Molar Refractivity
123.51
Admin
Created at
-
Updated at
21st Nov 2023