Structure Database (LMSD)
Common Name
25,27-dihydroxycholesterol
Systematic Name
cholest-5-en-3β,25,26-triol
Synonyms
LM ID
LMST01010131
Formula
Exact Mass
Calculate m/z
418.344695
Sum Composition
Status
Active
3D model of 25,27-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)
WYLBDLGJLBJKSV-GHMQSXNDSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-18(6-5-13-25(2,30)17-28)22-9-10-23-21-8-7-19-16-20(29)11-14-26(19,3)24(21)12-15-27(22,23)4/h7,18,20-24,28-30H,5-6,8-17H2,1-4H3/t18-,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@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(O)(C)CO)CC[C@@]21[H])C
Other Databases
PubChem CID
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
6.33
Molar Refractivity
123.44
Admin
Created at
-
Updated at
22nd Feb 2021