Structure Database (LMSD)
Systematic Name
24Z-ethylidene-cholest-5-en-3β-yl β-D-glucopyranoside
Synonyms
LM ID
LMST01040199
Formula
Exact Mass
Calculate m/z
574.42334
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FHEBKVQDISXEGI-CGYPZKEQSA-N
InChi (Click to copy)
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3/b22-7-/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)C(=CC[C@@]3([H])[C@@]4([H])[C@@](C)([C@@H]([C@@H](CC/C(=C/C)/C(C)C)C)CC4)CC[C@]23[H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
599.72
Topological Polar Surface Area
101.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
7.77
Molar Refractivity
164.39
Admin
Created at
-
Updated at
30th Aug 2021