Structure Database (LMSD)
Systematic Name
4α,24β-Dimethyl-5α-cholest-22-en-3β-4β-diol
Synonyms
LM ID
LMST01030143
Formula
Exact Mass
Calculate m/z
430.38108
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)
OEVFKRDHFSJHRT-JZRGGEQASA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h8-9,18-26,30-31H,10-17H2,1-7H3/b9-8+/t19-,20?,21+,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1
SMILES (Click to copy)
O[C@@H]1[C@](C)(O)[C@]2([H])CC[C@@]3([H])[C@@]4([H])[C@@](CC[C@]3([H])[C@@]2(C)CC1)(C)[C@@H](C(/C=C/[C@@H](C)C(C)C)C)CC4
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
475.76
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.42
Molar Refractivity
130.56
Admin
Created at
-
Updated at
22nd Feb 2021