Structure Database (LMSD)
Common Name
(5E)-isovitamin D2
Systematic Name
(5E,7E,22E)-(3S)-9,10-seco-1(10),5,7,22-ergostatetraen 3-ol
Synonyms
- (5E)-isoergocalciferol
3D model of (5E)-isovitamin D2
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)
FCMWDJYLKCTYIU-VLOQVYPSSA-N
InChi (Click to copy)
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-13,19-20,22,25-27,29H,7-8,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/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(C)C)([H])[C@@]3(C)CCC\2)/C(C)=CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
454.11
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
7.93
Molar Refractivity
126.15
Admin
Created at
-
Updated at
17th Mar 2022