Structure Database (LMSD)
Common Name
16:3-Glc-Campesterol
Systematic Name
3-O-(6'-O-(7Z,10Z,13Z-hexadecatrienoyl)-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
3D model of 16:3-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)
LJWBMSGFTLIWON-PXYLDYSPSA-N
InChi (Click to copy)
InChI=1S/C50H82O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h9-10,12-13,15-16,24,34-36,38-43,45-48,52-54H,8,11,14,17-23,25-33H2,1-7H3/b10-9-,13-12-,16-15-/t35-,36-,38+,39+,40-,41+,42+,43-,45-,46+,47-,48-,49+,50-/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(CCCCC/C=C\C/C=C\C/C=C\CC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
5
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
860.09
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
12.82
Molar Refractivity
233.70
Admin
Created at
-
Updated at
30th Aug 2021