Structure Database (LMSD)

Systematic Name
4α-methyl-5β-cholestan-3β-ol
Synonyms
LM ID
LMST01010140
Formula
C28H50O
Exact Mass
Calculate m/z
402.386165
Sum Composition
ST 28:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
AMNBDMZNFAQUHN-ZJPBYVRLSA-N
InChi (Click to copy)
InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-26,29H,7-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])CC[C@]4([C@]([H])([C@]3([H])CC[C@]2([H])[C@H](C)[C@H]1O)CC[C@]4([H])[C@H](C)CCCC(C)C)C)C

Other Databases

PubChem CID
99571506

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 452.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.00
Molar Refractivity 124.14

Admin

Created at
-
Updated at
1st Mar 2021