Structure Database (LMSD)
Common Name
18:3-Glc-Campesterol
Systematic Name
3-O-(6'-O-(9Z,12Z,15Z-octadecatrienoyl)-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
3D model of 18:3-Glc-Campesterol
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)
XQIWGLUAOQSUGC-AQAJQLDSSA-N
InChi (Click to copy)
InChI=1S/C52H86O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h9-10,12-13,15-16,26,36-38,40-45,47-50,54-56H,8,11,14,17-25,27-35H2,1-7H3/b10-9-,13-12-,16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2CC3=CC[C@@]4([H])[C@]5([H])CC[C@]([H])([C@@]([H])(CC[C@@H](C)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)C(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
5
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
894.69
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
13.60
Molar Refractivity
242.93
Admin
Created at
-
Updated at
30th Aug 2021