Structure Database (LMSD)
Common Name
24S,25-dihydroxycholesterol
Systematic Name
cholest-5-en-3β,24S,25-triol
Synonyms
LM ID
LMST01010128
Formula
Exact Mass
Calculate m/z
418.344695
Sum Composition
Status
Active
3D model of 24S,25-dihydroxycholesterol
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
String Representations
InChiKey (Click to copy)
OFNJCHBCBBSWHW-XVYZBDJZSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@H](O)C(O)(C)C)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
449.95
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.33
Molar Refractivity
123.44
Admin
Created at
-
Updated at
23rd Feb 2021