Structure Database (LMSD)
Common Name
1,25-Dihydroxycholesterol
Systematic Name
cholest-5-en-1α,3β,25-triol
Synonyms
LM ID
LMST01010123
Formula
Exact Mass
Calculate m/z
418.344695
Sum Composition
Status
Active
3D model of 1,25-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)
WPCGHPRVQQXAMT-FDRPCONVSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(7-6-13-25(2,3)30)21-10-11-22-20-9-8-18-15-19(28)16-24(29)27(18,5)23(20)12-14-26(21,22)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(O)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)[C@H]1O
Other Databases
PubChem CID
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
2nd Mar 2021