Structure Database (LMSD)
Systematic Name
cholest-5,24-dien-3β-yl β-D-glucopyranoside
Synonyms
LM ID
LMST01010348
Formula
Exact Mass
Calculate m/z
546.39204
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)
QSPACSWMSZHXLY-UQBZCTSOSA-N
InChi (Click to copy)
InChI=1S/C33H54O6/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/h7,9,20,22-31,34-37H,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)
C1[C@@]2(C)C(=CC[C@@]3([H])[C@@]4([H])[C@@](C)([C@@]([H])([C@@]([H])(CC/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
39
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
565.12
Topological Polar Surface Area
101.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
7.14
Molar Refractivity
155.22
Admin
Created at
-
Updated at
30th Aug 2021