Structure Database (LMSD)
Common Name
1alpha-hydroxy-24-methylvitamin D2
Systematic Name
(5Z,7E)-(1S,3R)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3-diol
Synonyms
- 1alpha-hydroxy-24-methylergocalciferol
3D model of 1alpha-hydroxy-24-methylvitamin 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)
NIKMORRDAXLLOU-KGDXLVTHSA-N
InChi (Click to copy)
InChI=1S/C29H46O2/c1-19(2)28(5,6)16-14-20(3)25-12-13-26-22(9-8-15-29(25,26)7)10-11-23-17-24(30)18-27(31)21(23)4/h10-11,14,16,19-20,24-27,30-31H,4,8-9,12-13,15,17-18H2,1-3,5-7H3/b16-14+,22-10+,23-11-/t20-,24-,25-,26+,27+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(C)(C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
480.20
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.57
Molar Refractivity
132.67
Admin
Created at
-
Updated at
8th Mar 2022