Structure Database (LMSD)
Common Name
24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24,25-epoxy-23,23-dimethyl-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms
- 24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorcholecalciferol
3D model of 24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorvitamin 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)
SFJYUNZVLXMJBD-GEAASLKWSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-17(15-26(3,4)25-16-30-25)22-10-11-23-19(7-6-12-27(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-25,28-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,25?,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC(C)(C)C4OC4)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
444.67
Topological Polar Surface Area
52.99
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.72
Molar Refractivity
124.05
Admin
Created at
-
Updated at
24th Feb 2022