Structure Database (LMSD)
Common Name
Cholesteryl-alpha-D-glucoside
Systematic Name
Cholest-5-en-3β-yl α-D-glucopyranoside
Synonyms
- (3beta)-cholest-5-en-3-yl D-glucopyranoside
- Cholesterol glucoside
- Cholesteryl glucoside
- Cholesteryl-alpha-D-glucoside
- cholesteryl-alpha-D-glucopyranside
LM ID
LMST05050029
Formula
Exact Mass
Calculate m/z
548.40769
Sum Composition
Status
Active
3D model of Cholesteryl-alpha-D-glucoside
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)
FSMCJUNYLQOAIM-HUAQYVKVSA-N
InChi (Click to copy)
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@@H](CCCC(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1
References
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
567.76
Topological Polar Surface Area
101.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
7.22
Molar Refractivity
155.25
Admin
Created at
-
Updated at
19th Feb 2024