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
Main
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
References
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