Structure Database (LMSD)
Common Name
22S-hydroxy-24-methylene-cholesterol
Systematic Name
24-methylene-cholest-5-en-3β,22S-diol
Synonyms
LM ID
LMST01031119
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active
3D model of 22S-hydroxy-24-methylene-cholesterol
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
References
String Representations
InChiKey (Click to copy)
ABTDMVGTVHLKEM-FPVAKRSQSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17,19,21-26,29-30H,3,8-16H2,1-2,4-6H3/t19-,21-,22-,23+,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@@H](O)CC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
455.82
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.10
Molar Refractivity
125.99
Admin
Created at
-
Updated at
11th Jun 2021