Structure Database (LMSD)
Common Name
22:2-Glc-Stigmasterol
Systematic Name
3-O-(6'-O-(13Z,16Z-docosadienoyl)-β-D-glucopyranosyl)-stigmast-5,22E-dien-3β-ol
Synonyms
3D model of 22:2-Glc-Stigmasterol
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)
SOSOBFKFDFAMTD-ZDAXHAFRSA-N
InChi (Click to copy)
InChI=1S/C57H96O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(58)62-40-50-52(59)53(60)54(61)55(64-50)63-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h13-14,16-17,29-31,41-43,45-50,52-55,59-61H,8-12,15,18-28,32-40H2,1-7H3/b14-13-,17-16-,30-29+/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53+,54-,55-,56+,57-/m1/s1
SMILES (Click to copy)
C(OC[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])(/C=C/[C@@H](CC)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
5
Aromatic Rings
0
Rotatable Bonds
28
Van der Waals Molecular Volume
981.19
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
15.55
Molar Refractivity
266.02
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Created at
-
Updated at
31st Aug 2021