Structure Database (LMSD)
Common Name
24S,27-dihydroxycholesterol
Systematic Name
cholest-5-en-3β,24S,26-triol
Synonyms
LM ID
LMST01010129
Formula
Exact Mass
Calculate m/z
418.344695
Sum Composition
Status
Active
3D model of 24S,27-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)
XMULUVSUDUCTFU-WPFPFMOUSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(5-10-25(30)18(2)16-28)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18?,20+,21+,22-,23+,24+,25+,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(C)CO)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
449.95
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.19
Molar Refractivity
123.37
Admin
Created at
-
Updated at
22nd Feb 2021